Information card for entry 2240712

Structure parameters

• Chemical name: 2-(3,4-Dimethoxyphenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
• Formula: C21 H19 N O2 S2
• Calculated formula: C21 H19 N O2 S2
• SMILES: s1cccc1C1=Nc2c(SC(C1)c1ccc(OC)c(OC)c1)cccc2
• Title of publication: 2-(3,4-Dimethoxyphenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
• Authors of publication: Manjunath, B. C.; Manjula, M.; Raghavendra, K. R.; Shashikanth, S.; Ajay Kumar, K.; Lokanath, N. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o121
• a: 8.6188 ± 0.0011 Å
• b: 9.7463 ± 0.0015 Å
• c: 11.9018 ± 0.0016 Å
• α: 100.308 ± 0.01°
• β: 107.921 ± 0.009°
• γ: 95.163 ± 0.011°
• Cell volume: 924.6 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0859
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes