Abstract
In the title compound, C23H20BrNO2S, disorder was modeled for the outer two C atoms of the cyclohexene ring over two sets of sites with an occupancy ratio of 0.580 (11):0.420 (11). Both rings have a half-chair conformation. The dihedral angles between the mean plane of the thiophene ring and the benzene and phenyl rings are 9.2 (2) and 66.1 (2)°, respectively. The benzene and phenyl rings are inclined to each other by 74.8 (8)°. In the crystal, molecules are linked by pairs of C—H⋯O hydrogen bonds, forming inversion dimers.
Highlights
Agilent Eos Gemini diffractometer Absorption correction: multi-scan (CrysAlis PRO and CrysAlis RED; Agilent, 2012) Tmin = 0.725, Tmax = 1.000
The dihedral angles between the mean plane of the thiophene ring and the benzene and phenyl rings are 9.2 (2) and 66.1 (2), respectively
Molecules are linked by pairs of C—HÁ Á ÁO hydrogen bonds, forming inversion dimers
Summary
Key indicators: single-crystal X-ray study; T = 173 K; mean (C–C) = 0.003 A; disorder in main residue; R factor = 0.032; wR factor = 0.087; data-to-parameter ratio = 14.1. C23H20BrNO2S, disorder was modeled for the outer two C atoms of the cyclohexene ring over two sets of sites with an occupancy ratio of 0.580 (11):0.420 (11). The dihedral angles between the mean plane of the thiophene ring and the benzene and phenyl rings are 9.2 (2) and 66.1 (2), respectively. The benzene and phenyl rings are inclined to each other by 74.8 (8). Molecules are linked by pairs of C—HÁ Á ÁO hydrogen bonds, forming inversion dimers
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