Information card for entry 2217115

Structure parameters

• Chemical name: 3,4-Dihydro-1,4-benzothiazepin-5(2H)-one
• Formula: C9 H9 N O S
• Calculated formula: C9 H9 N O S
• SMILES: S1CCNC(=O)c2c1cccc2
• Title of publication: 3,4-Dihydro-1,4-benzothiazepin-5(2<i>H</i>)-one
• Authors of publication: Chen, Zhi-Long; Hong, Feng; Zhao, Sheng-Yin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o113 - o113
• a: 8.051 ± 0.0016 Å
• b: 8.958 ± 0.0018 Å
• c: 24.22 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1746.8 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes