Information card for entry 2235476

Structure parameters

• Chemical name: (<i>Z</i>)-3-(2-Methoxybenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
• Formula: C17 H15 N O2 S
• Calculated formula: C17 H15 N O2 S
• SMILES: C1=C(C(=O)Nc2c(cccc2)S1)Cc1c(cccc1)OC
• Title of publication: (<i>Z</i>)-3-(2-Methoxybenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
• Authors of publication: Selvakumar, R.; Bakthadoss, M.; Lakshmanan, D.; Murugavel, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2126
• a: 8.6665 ± 0.0005 Å
• b: 9.7612 ± 0.0004 Å
• c: 10.1328 ± 0.0005 Å
• α: 108.181 ± 0.003°
• β: 101.561 ± 0.002°
• γ: 103.217 ± 0.003°
• Cell volume: 757.83 ± 0.07 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: 0.0749
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes