Abstract
In the title complex, C22H18N6O2S, two of the pyrazole rings are disordered over two sets of sites with ratios of refined occupancies of 0.58 (2):0.42 (2) and 0.517 (12):0.483 (12). The dioxane ring is in a half-chair conformation and the two –CH2– groups of this ring are disordered over two sets of sites, the ratio of refined occupancies being 0.855 (19):0.145 (19). The essentially planar thiophene ring [largest deviation = 0.0444 (2) Å] forms a dihedral angle of 19.59 (3)° with the benzene ring.
Highlights
C22H18N6O2S, two of the pyrazole rings are disordered over two sets of sites with ratios of refined occupancies of 0.58 (2):0.42 (2) and 0.517 (12):0.483 (12)
The dioxane ring is in a half-chair conformation and the two –CH2– groups of this ring are disordered over two sets of sites, the ratio of refined occupancies being 0.855 (19):0.145 (19)
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH5310)
Summary
Key indicators: single-crystal X-ray study; T = 153 K; mean (C–C) = 0.004 A; disorder in main residue; R factor = 0.052; wR factor = 0.148; data-to-parameter ratio = 11.8. C22H18N6O2S, two of the pyrazole rings are disordered over two sets of sites with ratios of refined occupancies of 0.58 (2):0.42 (2) and 0.517 (12):0.483 (12). The dioxane ring is in a half-chair conformation and the two –CH2– groups of this ring are disordered over two sets of sites, the ratio of refined occupancies being 0.855 (19):0.145 (19). Related literature For the preparation and coordination chemistry of tris(pyrazolyl)borates and tris(pyrazolyl)methanes, see: Trofimenko (1999); Pettinari & Pettinari (2005); Reger et al (2000). For the chemistry of tris(pyrazolyl)methane derivatives, see: Humphrey et al (1999). See: Liddle & Gardinier (2007)
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Acta Crystallographica Section E Structure Reports Online
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
