Information card for entry 2013953

Structure parameters

• Chemical name: (2RS,4RS)-N-Benzoyl-2,3,4,5-tetrahydro-2,4-diphenyl-1,5-benzothiazepine
• Formula: C28 H23 N O S
• Calculated formula: C28 H23 N O S
• SMILES: S1[C@H](C[C@@H](N(c2ccccc12)C(=O)c1ccccc1)c1ccccc1)c1ccccc1.S1[C@@H](C[C@H](N(c2ccccc12)C(=O)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Molecular conformation and supramolecular aggregation in four 2,3,4,5-tetrahydro-3,4-diphenylbenzothiazepines
• Authors of publication: Muthukumar, Manivannan; Thanikasalam, Kanagasabapathy; Mohamed, E. Mothi; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o421 - o426
• a: 30.1891 ± 0.0008 Å
• b: 14.8005 ± 0.0003 Å
• c: 9.7965 ± 0.0003 Å
• α: 90°
• β: 102.257 ± 0.0016°
• γ: 90°
• Cell volume: 4277.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes