Information card for entry 7213312

Structure parameters

• Formula: C13 H17 N O2 S
• Calculated formula: C13 H17 N O2 S
• SMILES: C1(=O)[C@H]([C@@H](CC)Sc2c(cccc2)N1)[C@@H](C)O
• Title of publication: Optically active 1,5-benzothiazepin-4-ones by ring transformation of 5-ylidene-1,3-dioxan-4-ones with 2-aminothiophenol
• Authors of publication: Ali, Akbar; Uddin Ahmad, Viqar; Leistner, Joachim; Liebscher, Jürgen
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 12
• Pages of publication: 1897
• a: 8.5736 ± 0.0015 Å
• b: 12.007 ± 0.003 Å
• c: 12.669 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1304.2 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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 all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No