Information card for entry 2201095

Structure parameters

• Chemical name: 2,3,4,5-tetrahydro-r-2,c-4-diphenyl-1,5-benzothiazepine
• Formula: C21 H19 N S
• Calculated formula: C21 H19 N S
• SMILES: S1[C@H](C[C@@H](Nc2ccccc12)c1ccccc1)c1ccccc1.S1[C@@H](C[C@H](Nc2ccccc12)c1ccccc1)c1ccccc1
• Title of publication: 2,3,4,5-Tetrahydro-<i>r</i>-2,<i>c</i>-4-diphenyl-1,5-benzothiazepine
• Authors of publication: Laavanya, Parthasarathi; Panchanatheswaran, Krishnaswamy; Muthukumar, Manivannan; Jeyaraman, Ramasubbu; Krause Bauer, Jeanette A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o701 - o702
• a: 13.4782 ± 0.0015 Å
• b: 6.0737 ± 0.0007 Å
• c: 21.918 ± 0.003 Å
• α: 90°
• β: 107.327 ± 0.003°
• γ: 90°
• Cell volume: 1712.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes