Information card for entry 2238023

Structure parameters

• Chemical name: 3-(4-Methoxybenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
• Formula: C17 H15 N O2 S
• Calculated formula: C17 H15 N O2 S
• SMILES: COc1ccc(cc1)CC1=CSc2c(NC1=O)cccc2
• Title of publication: 3-(4-Methoxybenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
• Authors of publication: Selvakumar, R.; Bakthadoss, M.; Vijayakumar, S.; Murugavel, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o693
• a: 7.678 ± 0.005 Å
• b: 9.612 ± 0.005 Å
• c: 10.86 ± 0.005 Å
• α: 77.208 ± 0.005°
• β: 74.117 ± 0.004°
• γ: 81.522 ± 0.005°
• Cell volume: 748.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes