Benzene Rings Of Adjacent Mol-ecules Research Articles

Crystal structure of 4-({5-[(E)-(3,5-di-fluoro-phen-yl)diazen-yl]-2-hy-droxy-benzyl-idene}amino)-2,2,6,6-tetra-methyl-piperidin-1-ox-yl.

The asymmetric unit of the title compound, C22H25F2N4O2, contains two crystallographically independent mol-ecules. In one mol-ecule, the two benzene rings are oriented at a dihedral angle of 1.93 (10)° and in the other mol-ecule the corresponding dihedral angle is 7.19 (9)°. The piperidine rings in the two mol-ecules adopt a similar distorted chair conformation, and both have pseudo-mirror planes passing through the N-O bonds. An intra-molecular O-H⋯N hydrogen bond between the hy-droxy group and the imine N atom is observed in both mol-ecules. In the crystal, weak C-H⋯O and C-H⋯F hydrogen bonds, enclosing R 2 (2)(6) ring motifs, and weak π-π stacking inter-actions link the mol-ecules into a three-dimensional supra-molecular network, with centroid-to-centroid distances between the nearly parallel phenyl and benzene rings of adjacent mol-ecules of 3.975 (2) and 3.782 (2) Å.

Crystal structure of febuxostat-acetic acid (1/1).

The asymmetric unit of the title compound [systematic name: 2-(3-cyano-4-iso­butyl­oxyphen­yl)-4-methyl­thia­zole-5-carb­oxy­lic acid–acetic acid (1/1)], C16H16N2O3S·CH3COOH, contains a febuxostat mol­ecule and an acetic acid mol­ecule. In the febuxostat mol­ecule, the thia­zole ring is nearly coplanar with the benzene ring [dihedral angle = 3.24 (2)°]. In the crystal, the febuxostat and acetic acid mol­ecules are linked by O—H⋯O, O—H⋯N hydrogen bonds and weak C—H⋯O hydrogen bonds, forming supra­molecular chains propagating along the b-axis direction. π–π stacking is observed between nearly parallel thia­zole and benzene rings of adjacent mol­ecules; the centroid-to-centroid distances are 3.8064 (17) and 3.9296 (17) Å.

Crystal structure of bis-{μ-4-methyl-N'-[3-(oxido-imino)-butan-2-yl-idene]benzene-sulfono-hydrazidato}bis-[(dimethyl sulfoxide-κO)copper(II)

In the title compound, [Cu2(C11H13N3O3S)2(C2H6OS)2], the CuII cation is N,N′,O-chelated by a deprotonated hy­droxy­imino-tosyl­hydrazone ligand and coordinated by a dimethyl sulfoxide mol­ecule. One O atom from the adjacent hy­droxy­imino-tosyl­hydrazone ligand bridges the CuII cation, forming the centrosymmetric dimeric complex. The cation is in an overall distorted N2O3 square-pyramidal coordination environment. The methyl­benzene ring is twisted with respect to the hydrazine fragment, with a dihedral angle of 89.54 (9)° between the planes. An intra­molecular C—H⋯O hydrogen bond occurs. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯S inter­actions. Weak π–π stacking is also observed between parallel benzene rings of adjacent mol­ecules, the centroid–centroid distance being 3.9592 (17) Å.

Chlorido[1,1′-(5-methyl-1,3-phenylene)bis(3,5-dimethyl-1H-imidazol-2-ylidene)]platinum(II)

In the title compound, [Pt(C17H19N4)Cl], the PtII cation is C,C′,C′′-chelated by the 1,1′-(5-methyl-1,3-phenyl­ene)bis­(3,5-dimethyl-1H-imidazolyl­idene) anion and coordinated by a Cl− anion in a distorted square-planar coordination geometry. π–π stacking is observed between nearly parallel imidazole and benzene rings of adjacent mol­ecules, the centroid–centroid distance being 3.802 (4) Å.

5-Hydroxy-2-{(E)-[(3-nitrophenyl)iminio]methyl}phenolate

The title compound, C13H10N2O4, crystallized as the zwitterionic tautomer. As a result, the phenolate C—O− bond [1.296 (2) Å] is shorter than a normal Csp 2—O(H) bond, and the azomethine C=N bond [1.314 (2) Å] is longer than a normal C=N double bond. The mol­ecule is nearly planar, the mean plane of the nitro-substituted benzene ring forming dihedral angles of 9.83 (7) and 8.45 (9)° with the other benzene ring and with the nitro group, respectively. The mol­ecular conformation is stabilized by an intra­molecular N—H⋯O hydrogen bond. In the crystal, strong O—H⋯O hydrogen bonds link the mol­ecules into double-stranded chains along the b-axis direction. Within the chains there are π–π interactions involving the benzene rings of adjacent molecules [centroid–centroid distance = 3.669 (1) Å]. The chains are linked via C—H⋯O hydrogen bonds, forming R 2 1(6), R 2 1(7) and R 2 2(10) ring motifs.

Diaquabis(4-formylbenzoato-κO1)bis(nicotinamide-κN1)cobalt(II)

In the title complex, [Co(C8H5O3)2(C6H6N2O)2(H2O)2], the CoII cation is located on an inversion center and is coordinated by two 4-formyl­benzoate (FB) anions, two nicotinamide (NA) ligands and two water mol­ecules. The four O atoms in the equatorial plane around the CoII cation form a slightly distorted square-planar arrangement, while the slightly distorted octa­hedral coordination is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxyl­ate group and the adjacent benzene ring is 23.91 (9)°, while the pyridine and benzene rings are oriented at a dihedral angle of 88.84 (4)°. The coordinating water mol­ecule links with the carboxyl­ate group via an intra­molecular O—H⋯O hydrogen bond. In the crystal, N—H⋯O, O—H⋯O and weak C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional supra­molecular network. π–π stacking between the parallel benzene rings of adjacent mol­ecules [centroid–centroid distance = 3.8505 (8) Å] may further stabilize the structure. A weak C—H⋯π inter­action also occurs in the crystal.

5-Bromo-3-cyclopentylsulfinyl-2,7-dimethyl-1-benzofuran

In the title compound, C15H17BrO2S, the cyclo­pentyl ring adopts an envelope conformation. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds. A slipped π–π inter­action occurs between the furan and benzene rings of adjacent mol­ecules [centroid–centroid distance = 3.892 (3) Å and slippage = 1.786 (3) Å]. The crystal structure also exhibits a weak C—Br⋯π [2.919 (3) Å] inter­action.

2-(2-Hydroxyphenyl)-1,3-benzothiazole-6-carbaldehyde

The mol­ecule of the title compound, C14H9NO2S, is nearly planar, the maximum atomic deviation being 0.081 (2) Å. An intra­molecular O—H⋯N bond generates an S(6) ring motif. In the crystal, inversion-related mol­ecules linked by a pair of weak C—H⋯O hydrogen bonds form a supra­molecular dimer. π–π stacking is observed between the thia­zole and benzene rings of adjacent mol­ecules, the centroid–centroid distance being 3.7679 (9) Å.

(E)-Ethyl 2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enoate

The C=C bond in the title compound, C14H15NO4, is in an E configuration. With the exception of the methyl C atoms, the non-H atoms of the mol­ecule all lie approximately on a plane (r.m.s. deviation = 0.096 Å). π–π stacking is observed between parallel benzene rings of adjacent mol­ecules, the centroid–centroid distance being 3.7924 (8) Å.

Aquabis(4-chloro-2-hydroxybenzoato-κO)(1,10-phenanthroline-κ2N,N′)zinc(II)

In the title compound, [Zn(C7H4ClO3)2(C12H8N2)(H2O)], the ZnII cation is coordinated by two 4-chloro-2-salicylate anions, one 1,10-phenanthroline ligand and one water mol­ecule in a square-pyramidal coordination geometry; the Zn cation lies 0.4591 (11) Å from the basal plane. The benzene rings of the anions are involved in π–π stacking. The centroid–centroid distance between parallel benzene rings of adjacent mol­ecules is 3.9017 (17) Å, and the centroid–centroid distance between benzene and pyridine rings of adjacent mol­ecules is 3.584 (2) Å. Intra­molecular O—H⋯O hydrogen bonding is present.

Ethyl 2-[3-(3,5-Dinitrobenzoyl)thioureido]benzoate

In the title compound, C17H14N4O7S, the dihedral angle between the two benzene rings is 9.04 (15)°. The centroid–centroid distance of 3.9825 (19) Å between nearly parallel benzene rings of adjacent mol­ecules suggests the existence of π-π stacking. Inter­molecular and intra-mol­ecular N—H⋯O hydrogen bonding is present in the structure. The eth­oxy group is disordered over two sets of sites with an occupancy ratio of 0.580 (15):0.420 (15). The crystal studied was an inversion twin.

3-Fluoro-4-nitrophenyl 4-methylbenzenesulfonate

In the title compound, C13H10FNO5S, the dihedral angle between the benzene rings is 47.63 (14)°. In the crystal, π–π stacking occurs between nearly parallel benzene rings of adjacent mol­ecules, the centroid–centroid distance being 3.7806 (16) Å. Weak inter­molecular C—H⋯O hydrogen bonding is also present in the crystal structure.

4-Bromo-1-nitrobenzene

The non-H atoms of the title mol­ecule, C6H4BrNO2, are essentially coplanar with an r.m.s. deviation of 0.040 Å. In the crystal, π–π stacking occurs between parallel benzene rings of adjacent mol­ecules with centroid–centroid distances of 3.643 (3) and 3.741 (3) Å. Weak inter­molecular C—H⋯O hydrogen bonding and short Br⋯O contacts [3.227 (4) 3.401 (4) Å] are also observed in the crystal structure. The crystal studied was a non-morohedral twin with a 26.1 (6)% minor component.

Tert-Butyl 2-(4-nitrophenoxy)acetate

In the title mol­ecule, C12H15NO5, the nitro­phen­oxy portion is approximately planar (r.m.s. deviation = 0.034 Å) and makes an angle of 84.8 (1)° with respect to the –CH2–C(=O)–O–C fragment. In the crystal, π–π stacking is observed between nearly parallel benzene rings of adjacent mol­ecules, the centroid–centroid distance being 3.6806 (10) Å. Weak inter­molecular C—H⋯O hydrogen bonding is present in the crystal structure.

(E)-2-[1-(3-Chloro-4-fluorophenyl)ethylidene]hydrazinecarbothioamide

In the crystal of the title compound, C9H9ClFN3S, the molecules are inter­connected by N—H⋯S and N—H⋯F hydrogen bonds. There are two different N—H⋯S hydrogen bond: the stronger one links mol­ecules into infinite chains along the b axis with graph-set motif C(4), while the weaker N—H⋯S hydrogen bond combines with the previous one into an R 2 2(8) network. Moreover, the chains are linked into layers parallel to (102) by weak N—H⋯F hydrogen bonds, which form an R 2 2(22) ring motif. In addition, there are also weak π–π inter­actions between the benzene rings of adjacent mol­ecules [centroid–centroid distance = 3.8997 (15) Å].

Tetra-μ-acetato-κ4O:O′;κ3O,O′:O;κ3O:O,O′-bis[(acetato-κ2O,O′)(1,10-phenanthroline-κ2N,N′)europium(III)

In the title centrosymmetric dinuclear complex, [Eu2(CH3CO2)6(C12H8N2)2], the EuIII atom is nine-coordinated by two N atoms from a 1,10-phenanthroline ligand and seven O atoms from five acetate ligands (two bidentate, three monodentate). The crystal structure is stabilized by π–π stacking inter­actions between the pyridine and benzene rings of adjacent mol­ecules, with a centroid–centroid distance of 3.829 (2) Å.

5-Ethyl-3-(4-Fluorophenylsulfonyl)-2-methyl-1-benzofuran

In the title mol­ecule, C17H15FO3S, the 4-fluoro­phenyl ring makes a dihedral angle of 74.06 (4)° with the mean plane of the benzofuran fragment. In the crystal structure, mol­ecules are linked by weak inter­molecular C—H⋯O and C—H⋯π inter­actions. The crystal structure also exhibits aromatic π–π inter­actions between the benzene rings of adjacent mol­ecules [centroid–centroid distance = 3.629 (2) Å].

Synthesis Characterization, X‐ray Structures, and Solution Studies of Dinuclear Zinc(II) Complexes of Acyclic Schiff Base Ligands

AbstractDizinc(II) complexes of two acyclic Schiff‐base ligands L1– and L2– were synthesized by Schiff base condensation of 2‐[3‐(2‐formylphenoxy)‐2‐hydroxypropoxy]benzaldehyde (PL) with 1,2‐diaminopropane and 1,2‐diaminoethane, respectively, in the presence of zinc(II) salts. The isolation of a selection of 2:1 (metal:ligand) complexes of zinc(II) was carried out and conductance measurements, IR, UV/Vis absorption, and fluorescence emission spectroscopy, as well as X‐ray diffraction were employed to probe the nature of the respective complexes in both solid and solution states. The molecular structure of [Zn2L1(NO3)3] (1) complex consists of two six‐coordinate atoms, which are bridged by the deprotonated hydroxy group and one 1,3‐bridging nitrate anion. The structure of [Zn2L2(NO3)(H2O)2](NO3)2·CH3OH (3) consists of a dizinc cation and two nitrate anions as counterions. In compound 3, each zinc atom is bound to water instead of a terminal nitrate anion in a distorted octahedral arrangement. The intermetallic separation distance of Zn···Zn in 3 (3.376 Å) is slightly smaller than 1 (3.403 Å) and is similar to that found in zinc phosphotriesterase (3.5 Å). The π–π interactions between the benzene rings of adjacent molecules in 3 are stronger than in 1.

5,7-Bis(benzyloxy)-2-[4-(benzyloxy)phenyl]-4H-chromen-4-one

In the title compound, C36H28O5, the terminal benzene rings are twisted at dihedral angles of 6.75 (12), 70.86 (14) and 82.02 (12)° with the respect to the central plana r[maximum deviation = 0.070 (3) Å] chromen-4-one ring system. In the crystal structure, π–π stacking is observed between parallel benzene rings of adjacent mol­ecules [centroid–centroid distance = 3.7459 (16) Å].

2-Phenyl-1-(phenylsulfinyl)naphtho[2,1-b]furan

In the title compound, C24H16O2S, the O atom and the phenyl group of the phenyl­sulfinyl substituent lie on opposite sides of the plane of the naphthofuran fragment; the phenyl ring is almost perpendicular to this plane [82.34 (5)°]. The 2-phenyl ring is rotated out of the naphthofuran plane making a dihedral angle of 48.21 (6)°. The crystal structure shows π–π inter­actions between the central benzene rings of adjacent mol­ecules [centroid–centroid distance = 3.516 (3) Å], as well as non-classical C—H⋯O hydrogen bonds.