Information card for entry 2013952

Structure parameters

• Chemical name: (2RS,4RS)-N-Chloroacetyl-2,3,4,5-tetrahydro-2,4-diphenyl-1,5-benzothiazepine
• Formula: C23 H20 Cl N O S
• Calculated formula: C23 H20 Cl N O S
• SMILES: ClCC(=O)N1[C@H](C[C@@H](Sc2ccccc12)c1ccccc1)c1ccccc1.ClCC(=O)N1[C@@H](C[C@H](Sc2ccccc12)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: 12.6348 ± 0.0004 Å
• b: 11.9337 ± 0.0005 Å
• c: 12.7904 ± 0.0005 Å
• α: 90°
• β: 92.549 ± 0.002°
• γ: 90°
• Cell volume: 1926.63 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes