Information card for entry 2311215

Structure parameters

• Chemical name: 4-(Thiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine
• Formula: C20 H14 F3 N S2
• Calculated formula: C20 H14 F3 N S2
• SMILES: s1cccc1C1=Nc2c(S[C@@H](C1)c1ccc(cc1)C(F)(F)F)cccc2
• Title of publication: 4-(Thio-phen-2-yl)-2-[4-(tri-fluoro-meth-yl)phen-yl]-2,3-di-hydro-1,5-benzo-thia-zepine.
• Authors of publication: Manjunath, B. C.; Manjula, M.; Raghavendra, K. R.; Ajay Kumar, K.; Lokanath, N. K.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 3
• Pages of publication: o261
• a: 9.847 ± 0.002 Å
• b: 10.492 ± 0.003 Å
• c: 17.819 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1841 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No