Information card for entry 2013270

Structure parameters

• Chemical name: 2-(4-chlorophenyl)-4-(2-hydroxylphenyl)-2-phenyl-2,3-dihydro-1,5- benzothiazepine
• Formula: C21 H16 Cl N O S
• Calculated formula: C21 H16 Cl N O S
• SMILES: c12c(SC(CC(=N1)c1ccccc1O)c1ccc(cc1)Cl)cccc2
• Title of publication: Derivatives of 4-(2-hydroxylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
• Authors of publication: Parvez, Masood; Umbreen, Sumaira; Ansari, Farzana Latif
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o298 - o301
• a: 18.036 ± 0.009 Å
• b: 4.836 ± 0.002 Å
• c: 19.79 ± 0.011 Å
• α: 90°
• β: 97.02 ± 0.02°
• γ: 90°
• Cell volume: 1713.2 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.076
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes