Information card for entry 2235372

Structure parameters

• Chemical name: (<i>Z</i>)-3-(2-Chlorobenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
• Formula: C16 H12 Cl N O S
• Calculated formula: C16 H12 Cl N O S
• SMILES: c1cccc2NC(=O)C(=CSc12)Cc1ccccc1Cl
• Title of publication: (<i>Z</i>)-3-(2-Chlorobenzyl)-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: 7
• Pages of publication: o2283
• a: 8.4958 ± 0.0003 Å
• b: 8.7197 ± 0.0003 Å
• c: 10.052 ± 0.0003 Å
• α: 101.93 ± 0.001°
• β: 95.179 ± 0.002°
• γ: 90.314 ± 0.002°
• Cell volume: 725.38 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes