Information card for entry 2005461

Structure parameters

• Formula: C20 H24 N2 O3 S
• Calculated formula: C20 H24 N2 O3 S
• SMILES: c1c2c(ccc1)N(C(=O)[C@@H]([C@@H](S2)c1ccc(cc1)OC)O)CCN(C)C.c1c2c(ccc1)N(C(=O)[C@H]([C@H](S2)c1ccc(cc1)OC)O)CCN(C)C
• Title of publication: <i>cis</i>-(±)-5-[2-(Dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• Authors of publication: Kumaradhas, P.; Nirmala, K. A.; Sridhar, M. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2595 - 2597
• a: 11.447 ± 0.001 Å
• b: 12.989 ± 0.001 Å
• c: 24.881 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3699.4 ± 0.5 ų
• Cell temperature: 294 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P b c n
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1087
• Goodness-of-fit parameter for significantly intense reflections: 1.205
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No