Information card for entry 2013951

Structure parameters

• Chemical name: (2RS,4RS)-N-Acetyl-2,3,4,5-tetrahydro-2,4-diphenyl-1,5-benzothiazepine
• Formula: C23 H21 N O S
• Calculated formula: C23 H21 N O S
• SMILES: S1[C@H](C[C@@H](N(c2ccccc12)C(=O)C)c1ccccc1)c1ccccc1.S1[C@@H](C[C@H](N(c2ccccc12)C(=O)C)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: 20.3579 ± 0.0004 Å
• b: 8.3014 ± 0.0001 Å
• c: 22.2513 ± 0.0004 Å
• α: 90°
• β: 93.865 ± 0.001°
• γ: 90°
• Cell volume: 3751.9 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes