Information card for entry 2235746

Structure parameters

• Chemical name: (<i>Z</i>)-3-Benzyl-1,5-benzothiazepin-4(5<i>H</i>)-one
• Formula: C16 H13 N O S
• Calculated formula: C16 H13 N O S
• SMILES: S1C=C(C(=O)Nc2c1cccc2)Cc1ccccc1
• Title of publication: (<i>Z</i>)-3-Benzyl-1,5-benzothiazepin-4(5<i>H</i>)-one
• Authors of publication: Sabari, V.; Selvakumar, R.; Bakthadoss, M.; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2329
• a: 9.3409 ± 0.0006 Å
• b: 11.7876 ± 0.0007 Å
• c: 11.831 ± 0.0006 Å
• α: 90°
• β: 94.727 ± 0.003°
• γ: 90°
• Cell volume: 1298.24 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes