Information card for entry 2008309

Structure parameters

• Formula: C16 H15 N O4 S
• Calculated formula: C16 H15 N O4 S
• SMILES: c1c2c(ccc1)NC(=O)[C@@H]([C@H](c1ccc(cc1)OC)S2=O)O
• Title of publication: (+)-<i>cis</i>-3-Hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine 1-oxide
• Authors of publication: Kumaradhas, P.; Kalyanam, N.; Ravikumar, K.; Chandra Mohan, K.; Sridhar, M.A.; Shashidhara Prasad, J.; Nirmala, K.A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 614 - 615
• a: 6.698 ± 0.001 Å
• b: 7.171 ± 0.001 Å
• c: 30.604 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1470 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0897
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No