Information card for entry 7213311

Structure parameters

• Formula: C17 H17 N O2 S
• Calculated formula: C17 H17 N O2 S
• SMILES: [C@@H]1([C@@H](C(=O)Nc2ccccc2S1)[C@@H](C)O)c1ccccc1
• 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: 5.4491 ± 0.0011 Å
• b: 8.7088 ± 0.0015 Å
• c: 14.951 ± 0.003 Å
• α: 90°
• β: 94.31 ± 0.03°
• γ: 90°
• Cell volume: 707.5 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No