Information card for entry 2235649

Structure parameters

• Chemical name: (<i>Z</i>)-3-(4-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: C1=C(C(=O)Nc2c(cccc2)S1)Cc1ccc(cc1)Cl
• Title of publication: (<i>Z</i>)-3-(4-Chlorobenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
• Authors of publication: Lakshmanan, D.; Murugavel, S.; Selvakumar, R.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2130
• a: 9.0486 ± 0.0003 Å
• b: 9.4105 ± 0.0003 Å
• c: 33.4876 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2851.53 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes