Information card for entry 2238054

Structure parameters

• Chemical name: (<i>Z</i>)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
• Formula: C18 H17 N O3 S
• Calculated formula: C18 H17 N O3 S
• SMILES: COc1cc(ccc1OC)CC1=CSc2c(NC1=O)cccc2
• Title of publication: (<i>Z</i>)-3-(3,4-Dimethoxybenzyl)-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: o708
• a: 19.966 ± 0.004 Å
• b: 10.355 ± 0.002 Å
• c: 15.536 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3212 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes