Information card for entry 1557593

Structure parameters

• Common name: (±)-(2SR,3RS)
• Formula: C16 H15 N O3 S
• Calculated formula: C16 N O3 S
• SMILES: S1[C@H]([C@H](O)C(=O)Nc2c1cccc2)c1ccc(OC)cc1.S1[C@@H]([C@@H](O)C(=O)Nc2c1cccc2)c1ccc(OC)cc1
• Title of publication: Enantiomer Associations in the Crystal Structures of Racemic and (2S,3R)-(-)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5- benzothiazepin-4(5H)-one
• Authors of publication: Marthi, Karalin; Larsen, Sine; Acs, Maria; Jaszay, Zsuzsa; Fogassy, Elemer
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 906 - 913
• a: 13.308 ± 0.003 Å
• b: 4.8474 ± 0.0008 Å
• c: 22.13 ± 0.004 Å
• α: 90°
• β: 91.782 ± 0.014°
• γ: 90°
• Cell volume: 1426.9 ± 0.5 ų
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No