Information card for entry 2201106

Structure parameters

• Common name: 2-Nitrobenzanilide
• Chemical name: 2-Phenyl-4-(2'-hydroxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• Formula: C21 H19 N O S
• Calculated formula: C21 H19 N O S
• SMILES: Oc1ccccc1C1CC(Sc2c(N1)cccc2)c1ccccc1
• Title of publication: Diastereomers of 4-(2-hydroxyphenyl)-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• Authors of publication: Ansari, Farzana; Fedorchuk, Chantall; Parvez, Masood; Umbreen, Sumaira; Saghir, Shazia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o422 - o425
• a: 10.3404 ± 0.0001 Å
• b: 36.9797 ± 0.0007 Å
• c: 9.4929 ± 0.0001 Å
• α: 90°
• β: 108.993 ± 0.001°
• γ: 90°
• Cell volume: 3432.32 ± 0.08 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.183
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes