Information card for entry 2007771

Structure parameters

• Common name: 1H-1,3-oxazino[3,2-d][1,5]benzothiazepin-1-one
• Chemical name: 6-(4-chlorophenyl)-3-methyl-2,4a-diphenyl-4a,5,6,12-tetrahydro-1H- 1,3-oxazino[3,2-d][1,5]benzothiazepin-1-one
• Formula: C31 H24 Cl N O2 S
• Calculated formula: C31 H24 Cl N O2 S
• SMILES: S1c2ccccc2N2[C@](OC(=C(C2=O)c2ccccc2)C)(C[C@H]1c1ccc(Cl)cc1)c1ccccc1.S1c2ccccc2N2[C@@](OC(=C(C2=O)c2ccccc2)C)(C[C@@H]1c1ccc(Cl)cc1)c1ccccc1
• Title of publication: 6-(4-Chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-1<i>H</i>,4a<i>H</i>-1,3-oxazino[2,3-<i>d</i>][1,5]benzothiazepin-1-one
• Authors of publication: Xu, Jiaxi; Jin, Sheng; Zhang, Zeying; Mak, Thomas C. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1525 - 1527
• a: 12.672 ± 0.003 Å
• b: 15.43 ± 0.003 Å
• c: 14.731 ± 0.003 Å
• α: 90°
• β: 114.77 ± 0.03°
• γ: 90°
• Cell volume: 2615.3 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.135
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.069
• Goodness-of-fit parameter for all reflections: 0.973
• Goodness-of-fit parameter for significantly intense reflections: 1.48
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No