Information card for entry 2013272

Structure parameters

• Chemical name: 4-(2-hydroxylphenyl)-2-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5- benzothiazepine
• Formula: C22 H19 N O2 S
• Calculated formula: C22 H19 N O2 S
• SMILES: c12c(SC(CC(=N1)c1ccccc1O)c1cccc(c1)OC)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: 11.973 ± 0.002 Å
• b: 16.224 ± 0.004 Å
• c: 9.25 ± 0.003 Å
• α: 90°
• β: 94.437 ± 0.009°
• γ: 90°
• Cell volume: 1791.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.107
• 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