Short Cl Research Articles

Di-chloridotetra-kis-(3-meth-oxy-aniline)nickel(II).

The reaction of nickel(II) chloride with 3-meth-oxy-aniline yielded di-chlorido-tetra-kis-(3-meth-oxy-aniline)nickel(II), [NiCl2(C7H9NO)4], as yellow crystals. The NiII ion is pseudo-octa-hedral with the chloride ions trans to each other. The four 3-meth-oxy-aniline ligands differ primarily due to different conformations about the Ni-N bond, which also affect the hydrogen bonding. Inter-molecular N-H⋯ Cl hydrogen bonds and short Cl⋯Cl contacts between mol-ecules link them into chains parallel to the b axis.

Crystal structures and Hirshfeld surface analyses of methyl 4-{2,2-dichloro-1-[(E)-phenyldiazenyl]ethenyl}benzoate, methyl 4-{2,2-dichloro-1-[(E)-(4-methylphenyl)diazenyl]ethenyl}benzoate and methyl 4-{2,2-dichloro-1-[(E)-(3,4-dimethylphenyl)diazenyl]ethenyl}benzoate

The crystal structures and Hirshfeld surface analyses of three similar azo compounds are reported. Methyl 4-{2,2-dichloro-1-[(E)-phenyldiazenyl]ethenyl}benzoate, C16H12Cl2N2O2, (I), and methyl 4-{2,2-dichloro-1-[(E)-(4-methylphenyl)diazenyl]ethenyl}benzoate, C17H14Cl2N2O2, (II), crystallize in the space group P21/c with Z = 4, and methyl 4-{2,2-dichloro-1-[(E)-(3,4-dimethylphenyl)diazenyl]ethenyl}benzoate, C18H16Cl2N2O2, (III), in the space group P\overline{1} with Z = 2. In the crystal of (I), molecules are linked by C—H...N hydrogen bonds, forming chains with C(6) motifs parallel to the b axis. Short intermolecular Cl...O contacts of 2.8421 (16) Å and weak van der Waals interactions between these chains stabilize the crystal structure. In (II), molecules are linked by C—H...O hydrogen bonds and C—Cl...π interactions, forming layers parallel to (010). Weak van der Waals interactions between these layers consolidate the molecular packing. In (III), molecules are linked by C—H...π and C—Cl...π interactions forming chains parallel to [011]. Furthermore, these chains are connected by C—Cl...π interactions parallel to the a axis, forming (0\overline{1}1) layers. The stability of the molecular packing is ensured by van der Waals forces between these layers.

9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile Hydrochloride

Alectinib hydrochloride is an anticancer medication used for the first-line treatment of non-small cell lung cancer. Although it was approved for medical use ten years ago, and three polymorphs of this substance were proposed based on X-ray diffraction patterns, their crystal structures remained unknown to date. The main problem was the preparation of high quality single crystals due to the very low solubility of the salt. Herein, we report on the molecular and crystal structure of form I of alectinib hydrochloride as obtained using powder X-ray diffraction data from a laboratory source. Short Cl…N distances between the anion and the nitrogen atoms of the morpholine and benzo[b]carbazole rings indicate the positions of the H(N) atoms. As a result, the cation and anion form infinite Cl…H(N)-bonded chains.

Die Kristallstrukturen der Komplexe von 2,6-Dimethyl-γ-Pyron mit BF3, CuCl2 und HgCl2

Abstract The crystal structures of the complexes of 2,6-dimethyl-4H-pyran-4-one (DMP) with BF3, CuCl2 and HgCl2 have been investigated. In all three case, the site of coordination is to the carbonyl (exocyclic) oxygen atom. DMP·BF3 (I) crystallizes with the monoclinic space group C2/c and the lattice parameters a = 1023.98(5), b = 1465.74(7), c = 1169.03(6) pm, β = 101.347(2)°. In this molecular structure the non-connected molecules are arranged in layers, which spread out parallel to the ab plane. Starting from planar BF3, this molecule is converted by coordination to a tetrahedral entity −OBF3. DMP·CuCl2 (II) belongs to the orthorhombic space group Pnma with a = 1952.43(9), b = 670.84(3), c = 1362.30(6) pm and two different Cu2+ cations. All atoms except the Cl− anions and two atoms of the −CH3 groups reside in mirror planes. The coordination around both Cu2+ cations is square pyramidal −OCuCl4 with the oxygen atom at the apex. The bases are planar and connected via trans-oriented edges to form a strand, running parallel to the b axis. DMP·HgCl2 (III) crystallizes with the space group P21/n and the lattice parameters a = 767.59(4), b = 1970.32(9), c = 1374.41(6) pm, β = 98.257(2)°. Its monoclinic structure is a distorted version of the orthorhombic copper(II) complex structure. The reason is the preference of Hg2+ for the short linear arrangement Cl−Hg−Cl. It is demonstrated, that the crystal structure of DMP·HgCl2 belongs to a translationsgleiche subgroup of the DMP·CuCl2 structure.

Synthesis, Characterization, and Cytotoxicity of New Spirooxindoles Engrafted Furan Structural Motif as a Potential Anticancer Agent.

A new series of spirooxindoles based on ethylene derivatives having furan aryl moiety are reported. The new hybrids were achieved via [3 + 2] cycloaddition reaction as an economic one-step efficient approach. The final constructed spirooxindoles have four contiguous asymmetric carbon centers. The structure of 3a is exclusively confirmed using X-ray single crystal diffraction. The supramolecular structure of 3a is controlled by O···H, H···H, and C···C intermolecular contacts. It includes layered molecules interconnected weak C–H···O (2.675 Å), H···H (2.269 Å), and relatively short Cl···Br interhalogen interactions [3.4500(11)Å]. Using Hirshfeld analysis, the percentages of these intermolecular contacts are 10.6, 25.7, 6.4, and 6.2%, respectively. The spirooxindoles along with ethylene derivatives having furan aryl moiety were assessed against breast (MCF7) and liver (HepG2) cancer cell lines. The results indicated that the new chalcone 3b showed excellent activity in both cell lines (MCF7 and HepG2) with IC50 = 4.1 ± 0.10 μM/mL (MCF7) and 3.5 ± 0.07 μM/mL (HepG2) compared to staurosporine with 4.3 and 2.92 folds. Spirooxindoles 6d (IC50 = 4.3 ± 0.18 μM/mL), 6f (IC50 = 10.3 ± 0.40 μM/mL), 6i (IC50 = 10.7 ± 0.38 μM/mL), and 6j (IC50 = 4.7 ± 0.18 μM/mL) exhibited potential activity against breast adenocarcinoma, while compounds 6d (IC50 = 6.9 ± 0.23 μM/mL) and 6f (IC50 = 3.5 ± 0.11 μM/mL) were the most active hybrids against human liver cancer cell line (HepG2) compared to staurosporine [IC50 = 17.8 ± 0.50 μM/mL (MCF7) and 10.3 ± 0.23 μM/mL (HepG2)]. Molecular docking study exhibited the virtual mechanism of binding of compound 3b as a dual inhibitor of EGFR/CDK-2 proteins, and this may highlight the molecular targets for its cytotoxic activity.

Synthesis and Solid-State X-ray Structure of the Mononuclear Palladium(II) Complex Based on 1,2,3-Triazole Ligand

Herein, we described the synthesis and X-ray crystal structure of the new [Pd(3)2Cl2] complex with 1,2,3-triazole-based ligand (3). In the unit cell, there are two [Pd(3)2Cl2] molecules, and the asymmetric unit comprised half of this formula due to the presence of an inversion symmetry element at the Pd(II) center. The monoclinic unit cell volume is 1327.85(6) Å3, with crystal parameters of a = 10.7712(2) Å, b = 6.8500(2) Å, and c = 18.2136(6) Å, while β = 98.851(2)°. The structure comprised two trans triazole ligand units coordinated to the Pd(II) ion via one of the N-atoms of the triazole moiety. In addition, the Pd(II) is further coordinated with two trans chloride groups, where each of the trans bonds is equidistant. The crystal structure of the [Pd(3)2Cl2] complex was compared with that for free triazole ligand 3. It was found that the coordinated ligand showed less twist around the C–N bond compared to free triazole ligand 3. The molecular packing of the latter is found controlled by short O…H, N…H, C…N, and C…C interactions in addition to the short Cl…F interhalogen and π–π interactions. H…H (23.5%), Cl…H (14.4%), N…H (14.3%), and O…H (11.2%) are the most dominant contacts. In the [Pd(3)2Cl2] complex, no significant interhalogen or π–π interactions were detected. In this case, Cl…H (31.1%), H…H (16.7%), O…H (11.6%), and F…H (9.7%) are the most dominant contacts.

Prevalence of dental anomalies in different facial patterns and malocclusions in an Iranian population

ObjectiveThis study aimed to evaluate the prevalence and association of dental anomalies with different types of malocclusions and facial patterns. MethodsIn this cross-sectional study, the records of patients referred to the Orthodontics Department at 12–20 years of age were collected. The patients were classified into four types of malocclusion: Cl I, Cl II div 1, Cl II div 2, and Cl III, and three types of facial patterns: normal, long, and short. Fifteen dental anomalies were searched within the documents. The statistical analysis of data was performed with chi-squared and Fisher's exact test. ResultsAmong 602 patients evaluated in this study, 28.6% were males, and 71.4% were females. The prevalence of Cl I, Cl II div1, Cl II div 2, and Cl III was 58.3%, 28.7%, 5.5%, and 7.5%, respectively. The normal facial pattern was most prevalent (47.2%), followed by the long facial pattern (41.4%) and short facial pattern (11.5%); 60.7% of the study population had at least one dental anomaly. Dilaceration was the most common anomaly (27.7%), followed by impaction (21.8%) and hypodontia (18.9%). Most dental anomalies were found in females, Cl II malocclusion, and long face samples. A statistically significant association was found between transposition and male gender (P = 0.006) and between short roots and Cl II malocclusion (P = 0.047). No significant association was found between dental anomalies and facial patterns. ConclusionSignificant associations were reported between transposition and male gender and between short roots and Cl II malocclusion. In our population, dilaceration was the most common dental anomaly.

Latency duration beyond viability in women undergoing ultrasound-indicated cerclage

In women with short cervical length (CL< 25 mm) and prior spontaneous preterm birth (SPTB), cerclage reduces preterm & previable birth. Of women who undergo an ultrasound-indicated (USI) cerclage, approximately 5-10% will deliver prior to viability, i.e. 23 wks gestation. However, it is unknown if CL and GA at cerclage placement affect pregnancy duration beyond viability. The aim of this study is to compare pregnancy latency beyond viability by CL and GA at the time of cerclage. Secondary analysis of a multicenter cerclage trial of women with prior SPTB & mid-trimester CL< 25mm. Women who were randomized to and underwent USI cerclage and attained 23 wks gestation comprised the study sample. The primary outcome is latency (wks) beyond 23 wks gestation in those with CL < 15mm vs CL 15-24 mm at cerclage placement, and similarly in those ≤ 18 wks vs > 18 wks at cerclage. Secondary outcomes are births < 32 wks, < 37 wks and perinatal death. Of 138 eligible women, 132(95.6%) reached viability: 34 with CL < 15mm & 98 with CL 15-24 mm at cerclage. Maternal age, BMI, race, marital status, cigarette use, drug use, number of prior preterm births, GA at first scan, GA at randomization were similar between the CL groups. Women with CL < 15mm at cerclage differed in GA of earliest prior delivery (p=0.03), and in years of education (p=0.04), Table 1. Latency beyond 23 wks gestation was similar in both CL groups (< 15 mm: 12.4±5.0 wks vs 15-25 mm: 12.9±4.2 wks), p=0.60, Table 2. 30 women underwent cerclage ≤ 18 wks and 102 > 18 wks gestation. Latency was similar in the GA groups (≤ 18 wks: 12.0±4.4 wks vs > 18 wks: 12.0±4.4 wks), p=0.30, Table 2. Results were consistent after controlling for education and GA of earliest prior birth. The CL & GA groups also had similar rates of birth < 32 wks gestation, < 37 wks gestation and perinatal death. In women with prior SPTB who undergo USI cerclage for short CL and reach viability, neither CL nor GA at cerclage affect pregnancy latency or rates of PTB and perinatal death.View Large Image Figure ViewerDownload Hi-res image Download (PPT)

Role of pK a in establishing the crystal structures of six hydrogen-bonded compounds of 4-methyl-quinoline with different isomers of chloro- and nitro-substituted benzoic acids.

The structures of the six hydrogen-bonded 1:1 compounds of 4-methyl-quinoline (C10H9N) with chloro- and nitro-substituted benzoic acids (C7H4ClNO4), namely, 4-methyl-quinolinium 2-chloro-4-nitro-benzoate, C10H10N+·C7H3ClNO4 -, (I), 4-methyl-quinoline-2-chloro-5-nitro-benzoic acid (1/1), C10H9N·C7H4ClNO4, (II), 4-methyl-quinolinium 2-chloro-6-nitro-benzoate, C10H9.63N0.63+·C7H3.37ClNO4 0.63-, (III), 4-methyl-quinolinium 3-chloro-2-nitro-benzoate, C10H9.54N0.54+·C7H3.46ClNO4 0.54-, (IV), 4-methyl-quinolinium 4-chloro-2-nitro-benzoate, C10H10N+·C7H3ClNO4 -, (V), and 4-methyl-quinolinium 5-chloro-2-nitro-benzoate, C10H10N+·C7H3ClNO4 -, have been determined at 185-190 K. In each compound, the acid and base mol-ecules are linked by a short hydrogen bond between a carb-oxy (or carboxyl-ate) O atom and an N atom of the base. The O⋯N distances are 2.5652 (14), 2.556 (3), 2.5485 (13), 2.5364 (13), 2.5568 (13) and 2.5252 (11) Å, respectively, for compounds (I)-(VI). In the hydrogen-bonded acid-base units of (III) and (IV), the H atoms are each disordered over two positions with O site:N site occupancies of 0.37 (3):0.63 (3) and 0.46 (3):0.54 (4), respectively, for (III) and (IV). The H atoms in the hydrogen-bonded units of (I), (V) and (VI) are located at the N-atom site, while the H atom in (II) is located at the O-atom site. In all the crystals of (I)-(VI), π-π stacking inter-actions between the quinoline ring systems and C-H⋯O hydrogen bonds are observed. Similar layer structures are constructed in (IV)-(VI) through these inter-actions together with π-π inter-actions between the benzene rings of the adjacent acid mol-ecules. A short Cl⋯Cl contact and an N-O⋯π inter-action are present in (I), while a C-H⋯Cl hydrogen bond and a π-π inter-action between the benzene ring of the acid mol-ecule and the quinoline ring system in (II), and a C-H⋯π inter-action in (III) are observed. Hirshfeld surfaces for the title compounds mapped over d norm and shape index were generated to visualize the weak inter-molecular inter-actions.

VP46.16: Second trimester cervical length and maternal characteristics in predicting preterm delivery among singleton pregnancies in a Filipino population

This study aimed to identify second trimester cervical length measurements and maternal characteristics associated with preterm delivery among singleton pregnant Filipino women, to generate a model for the prediction of preterm delivery, and to determine its accuracy. This is a retrospective cohort study of Filipino pregnant patients with singleton pregnancies who underwent cervical length evaluation between 16–27 6/7 weeks AOG by transvaginal ultrasound at The Medical City Women's Healthcare Center and delivered in the same institution between 2015 to 2019. Maternal characteristics and CL measurements were obtained from medical records. Univariate analysis using chi-square test for the predictors was initially done. A receiver operating characteristic curve was obtained to determine the area under the curve and the cut-off values of the variables under investigation with the highest sensitivity and specificity. A p value of < 0.05 was considered statistically significant. A risk scoring index was developed for preterm birth using the beta coefficients/odds ratios of the significant clinical predictor variables derived from the logistic regression model. Age > 34 years (OR 1.82, 95% CI 1.04-3.20), prior spontaneous delivery < 37 weeks (OR 2.90, 95% CI 1.07-7.92), and short CL (OR 5.6, 95% CI 2.52-12.57) were associated with preterm delivery, with specificity of 83.5%, sensitivity 50%, NPV 95.7%, PPV 18.5%, and AUC = 0.571. Combined screening using cervical length, age, and prior spontaneous delivery shows a modest increase in sensitivity to 52.6%, and negative predictive value to 97.4%. Although the specificity was only 82.73% and the positive predictive value remained low at 12.3%, the combined model yielded an AUC = 0.677 compared to AUC = 0.571 when cervical length was used alone. Second trimester cervical length combined with age and prior spontaneous preterm delivery has the potential to predict preterm delivery in the current pregnancy.

Solubility Property of Baganuur Coal: Performance Assessment by FTIR Spectroscopic Analysis

In the present work, the extraction of Mongolian Baganuur coal in solvents as pyridine and ionic liquid with 1-butyl-3-methyl-imidazolium chloride ([Bmim]Cl) anion was first applied. The as recieved coal, its extracts and insoluble residues were then characterized using the Fourier transform infrared (FTIR) spectroscopy. The obtained FTIR spectra have revealed many new features in the field of coal study. An appearance or sharpening of the particular bands after the chemical treatment allow a determination of inactive or weak fundamental vibrations precisely. Some emphasis are as follows, substantial quantitative change, the integrated area decrease of water molecule band at 3260 cm−1 comparing to as received sample and ionic liquid treated extract, can be seen for the extract spectrum in the pyridine treatment. Pyridine react to coal structure particularly in long-wave frequency zone means very susceptible to the oxygen containing functional group. Upon interaction between acidic group of the coal and the basic solvent as pyridine, the inter-fragment hydrogen and ester bonding in the coal structure is breaking, thus increasing the solubility of the individual fragments via producing new components. Towards forming H bond in the short wave zone Cl− anion shows a strong effect on the coal molec-ular structure. A stabilization of hydrogen bonds show well fluidization and a strong intermolecular interaction of the process via its powerful spectral intensity that is followed many new bands and con-siderable strengthening of band spectral integral area in this frequency region. In long-wave vibrational region there are appearances of many new bands, shift in frequency and depletion of the as recieved coal bands. [Bmim]Cl treatment exhibits the highest effect of the disruption on the carboxylic acids dimer.

Crystal structure and Hirshfeld surface analysis of (3aR,4S,7S,7aS)-4,5,6,7,8,8-hexa-chloro-2-{6-[(3aR,4R,7R,7aS)-4,5,6,7,8,8-hexa-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexa-hydro-2H-4,7-methano-isoindol-2-yl]hex-yl}-3a,4,7,7a-tetra-hydro-1H-4,7-methano-iso-indole-1,3(2H)-dione.

The mol-ecule of the title compound, C24H16Cl12N2O4, is generated by a crystallographic inversion centre at the midpoint of the central C-C bond. A kink in the mol-ecule is defined by a torsion angle of -169.86 (15)° about this central bond of the alkyl bridge. The pyrrolidine ring is essentially planar [max. deviation = 0.014 (1) Å]. The cyclo-hexane ring has a boat conformation, while both cyclo-pentane rings adopt an envelope conformation. In the crystal structure, mol-ecules are linked by inter-molecular C-H⋯O, C-H⋯Cl and C-Cl⋯π inter-actions, and short inter-molecular Cl⋯O and Cl⋯Cl contacts, forming a three-dimensional network.

Crystal structures, proton conductivities and luminescence of two organic-inorganic hybrid materials based on Keggin-type clusters and Cu(II)/Cu(I)-bis(hydroxymethyl)-2,2′-bipyridine complexes

Two proton-conductive and luminescent organic-inorganic hybrid materials, {[Cu(II)(bhmbpy)(H2O)(Cl)0.5(CH3CN)]2[PW(VI) 10W(V) 2O39]}·4H2O(1) and {H2[Cu(I)(bhmbpy)2(Cl)Cu(I)(bhmbpy)2][PW12O40]}·7H2O (2) (where bhmbpy is bis(hydroxymethyl)-2,2′-bipyridine), were synthesized at room temperature. The two products were characterized by infrared spectroscopy, X-ray single-crystal diffraction, X-ray powder diffraction, elemental and thermogravimetric analyses. The proton conductivities and luminescence of 1 and 2 were studied by using alternating-current impedance spectroscopy and luminescence spectroscopy, respectively. X-ray diffraction analysis revealed that 1 includes a decorated polyanion chain {[Cu(II)(bhmbpy)(H2O)(Cl)0.5(CH3CN)]2[PW(VI) 10W(V) 2O39]}n and forms a three-dimensional network structure depending on short Cl…Cl contacts and hydrogen-bonding interactions. X-ray diffraction analysis revealed that 2 includes a butterfly-like bi-nuclear copper cluster unit with a Cl-bridge, [Cu(I)(bhmbpy)2(Cl)Cu(I)(bhmbpy)2]+, and forms a three-dimensional network structure depending on hydrogen-bonding interactions. [PW12O40]3– anions fill in the network based on hydrogen-bonding and electrostatic interactions. In them, the bhmbpy acts as a bidentate nitrogen donor ligand in the chelating fashion to coordinate with the Cu(II) center in 1 and the Cu(I) center in 2. The bhmbpy in 2 successfully constrains the Cu(I) within a rigid environment in a tetragonal-pyramidal geometry. The two compounds exhibit good proton conductivity (10−4 S·cm−1) at 100 °C in the relative humidity range 35–98%. Their luminescence behaviors in the solid state at room temperature have also been investigated. Upon excitation at 384 nm, 1 exhibits three emission peaks centered at 439, 507 and 566 nm. When excited at 364 nm, 2 displays three emission peaks centered at 443, 501 and 553 nm.

2-(2,4-Di-chloro-phen-oxy)-N'-[2-(2,4-di-chloro-phen-oxy)acet-yl]acetohydrazide.

The complete mol-ecule of the title compound, C16H12Cl4N2O4, is generated by a crystallographic centre of symmetry. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into [010] chains featuring R 2 2(10) loops. The chains are cross-linked by short Cl⋯N contacts [3.224 (2) Å].

Azoimidazole gold(III) complexes: Synthesis, structural characterization and self-assembly in the solid state

Preparation of novel triarylazoimidazole trichlorogold(III) complexes is described. The new compounds were characterized using C, H, N elemental analyses, IR, UV/Vis and X-ray diffraction analysis. Structural characterization revealed that the distances N(imidazolic)···Au (2.030 Å (4) and 2.037 Å (5)) are significantly shorter than N(azo group)···Au (2.853 Å (4) and 2.899 Å (5)) indicating that the azo group is rather weakly coordinated at the Au(III) metal center. Thus, triarylazoimidazole trichlorogold(III) complexes could be described as square planar gold(III) complexes with weakly binding to the gold(III) center azogroup. Non-covalent chlorine···chlorine interactions were detected for 5 in the solid state and studied by DFT calculations and topological analysis of the electron density distribution within the framework of Bader’s theory (QTAIM method). Theoretical studies demonstrated that short non-covalent Cl···Cl interactions (3.202 Å) play crucial role in self-assembly of high-valent Au(III) chloride.

875 Cerclage in singletons with a short cervix (≤10mm) and no history of spontaneous preterm birth

To determine whether cervical cerclage is associated with an increased time interval to delivery in women with an asymptomatic short cervical length (CL ≤10mm) and no history of spontaneous preterm birth (sPTB). Multicenter retrospective cohort of women with CL ≤10mm between 16 and 23 weeks’ gestation from January 2014 to December 2019. Women with prior sPTB, symptoms of preterm labor, cervical dilation > 1cm, pessary or missing data were excluded. The primary outcome was time interval from diagnosis to delivery. Secondary outcomes included various PTB cut-offs and adverse neonatal outcomes. A sub-group analysis of all outcomes on patients already treated with vaginal progesterone in each group was also performed. Statistical analysis included Chi-squared and Wilcoxon rank-sum tests, as well as a multivariate Cox proportional hazard regression for time interval to delivery. Of the 90 patients included, 52 (57.8%, 35 already treated with progesterone) had cervical cerclage and 38 (42.2%, 21 already treated with progesterone) did not. Baseline characteristics of the two groups are displayed in Table 1. Cervical cerclage was associated with a longer time interval to delivery (14.5 weeks vs. 12.4 weeks; P = 0.02; Table 2) and lower likelihood of delivery (aHR 0.61, 95% CI 0.38-0.99; P = 0.04) compared to no cerclage, after accounting for gestational age and CL at diagnosis. In patients already treated with progesterone, cervical cerclage was also associated with a longer time interval to delivery (15.1 weeks vs. 11.3 weeks, P = 0.01; Table 2) and lower likelihood of delivery (aHR 0.47, 95% CI 0.26-0.87, P = 0.01) compared to no cerclage. Cervical cerclage was also associated with a lower rate of late PTB compared to no cerclage (11.5% vs. 31.6%, P = 0.03) (Table 2). Cervical cerclage should be considered in asymptomatic women with an extremely short CL (≤10mm) and no history of sPTB.View Large Image Figure ViewerDownload Hi-res image Download (PPT)

Reactions of ClF3 with Main Group and Transition Metal Oxides: Access to Dioxychloronium(V) Fluoridometallates and Oxidofluoridometallates

AbstractCompounds containing the dioxychloronium cation, [ClO2]+, were obtained from reactions of ClF3 with various oxides such as TiO2, MoO3, Re2O7, SnO, P2O5, As2O5, and Nb metal, as the latter contained oxide as an impurity. Partial hydrolysis of [ClF2][IrF6] led to the formation of [ClO2][IrF6]. The crystal structures of the compounds were determined by single‐crystal X‐ray diffraction, which showed that depending on the starting material [ClO2]+ salts with the fluoridometallate anions [TiF3/2F3/1]2]−, [Nb3F16]−, [IrF6]−, [SnF2/2F4/1]− [PF6]−, and [AsF6]−, or with the oxidofluoridometallate anions [Mo3O3F13]− and [Re3O6F10]−, were obtained. Bent [ClO2]+ cations with short Cl ⋅ ⋅ ⋅ μ−F contacts of surrounding F atoms of the anions with the Cl atom are present in the crystal structures, leading to coordination numbers of 2+4 or 2+6 for the Cl atom. Various structural motifs are observed, which range from molecular, columnar, ladder‐like, to layer and framework structures. The salts were furthermore characterized by Raman spectroscopy and solid‐state quantum‐chemical calculations. Covalent Cl−O bonds and ionic Cl ⋅ ⋅ ⋅ μ−F interactions are indicated by the calculations.

Crystal structure and Hirshfeld surface analysis of (E)-4-{2,2-di-chloro-1-[(3,5-di-methyl-phen-yl)diazen-yl]ethen-yl}-N,N-di-methyl-aniline.

In the title compound, C18H19Cl2N3, the planes of the benzene rings subtend a dihedral angle of 77.07 (10)°. In the crystal, mol-ecules are associated into inversion dimers via short Cl⋯Cl contacts [3.3763 (9) Å]. A Hirshfeld surface analysis indicates that the most important contact percentages for the different types of inter-actions are H⋯H (43.9%), Cl⋯H/H⋯Cl (22.9%), C⋯H/H⋯C (20.8%) and N⋯H/H⋯N (8.0%).

Crystal structure and Hirshfeld surface analysis of 4-{2,2-di-chloro-1-[(E)-(4-fluoro-phen-yl)diazen-yl]ethen-yl}-N,N-di-methyl-aniline.

In the title compound, C16H14Cl2FN3, the dihedral angle between the two aromatic rings is 64.12 (14)°. The crystal structure is stabilized by a short Cl⋯H contact, C-Cl⋯π and van der Waals inter-actions. The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H⋯H (33.3%), Cl⋯H/H⋯Cl (22.9%) and C⋯H/H⋯C (15.5%) inter-actions are the most important contributors towards the crystal packing.

790: Use of multiple concurrent preterm birth interventions among patients with private versus Medicaid insurance

Several interventions are recommended to reduce risk of preterm birth including vaginal progesterone (VP) for women with short transvaginal ultrasound cervical length (TVUS CL), intramuscular 17 alpha-progesterone caproate (17P) in the setting of prior preterm birth, and cerclage for short TVUS CL in the setting of prior preterm birth. Little is known regarding how often women receive concurrent interventions based on insurance status. The objective of this analysis was to characterize receipt of concurrent preterm birth prevention interventions based on Medicaid versus private insurance. A retrospective cohort study using the MarketScan database from 12/2008 to 1/2015 was performed. Marketscan is a claims-based data source that includes privately insured and Medicaid patients. We identified women with an index preterm birth who underwent a subsequent pregnancy. We then determined receipt of the following interventions: (i)17P, (ii) TVUS CL screening, (iii) cerclage, and (iv) VP based on pharmacy receipts for 17P and VP and billing codes for cerclage and TVUS CL screening. The proportion of women receiving >1 intervention was then determined. Overall, 1103 women with an index preterm birth received 17P in a subsequent pregnancy and 1455 received VP. Of women receiving 17P, 13.3% (n=147) received a cerclage, 75.6% received TVUS CL screening, and 7.8% received VP (n=86). Of women receiving vaginal progesterone, 12.0% received cerclage (n=175). Compared to patients with Medicaid receiving 17P, patients with private insurance receiving 17P were significantly more likely to receive concurrent TVUS CL screening (84.3% versus 73.2%, p< 0.01), cerclage (18.2% versus 12.0%, p=0.01), and VP (15.7% versus 5.6%, p< 0.01). Women with a prior preterm birth with private compared to Medicaid insurance were more likely to receive multiple concurrent preterm birth prevention interventions. Comparative effectiveness research evaluating benefit of concurrent interventions is needed to direct clinical care and resource utilization and optimize outcomes.