Information card for entry 2230627

Structure parameters

• Chemical name: (3a<i>R</i>*,5<i>R</i>*)-5-(4-Chlorophenyl)-1,2,3,3a- tetrahydrobenzo[<i>e</i>]pyrrolo[2,1-<i>b</i>][1,3]oxazepin-10(5<i>H</i>)-one
• Formula: C18 H16 Cl N O2
• Calculated formula: C18 H16 Cl N O2
• SMILES: Clc1ccc([C@H]2c3ccccc3C(=O)N3CCC[C@@H]3O2)cc1.Clc1ccc([C@@H]2c3ccccc3C(=O)N3CCC[C@H]3O2)cc1
• Title of publication: (3a<i>R</i>*,5<i>R</i>*)-5-(4-Chlorophenyl)-1,2,3,3a-tetrahydrobenzo[<i>e</i>]pyrrolo[2,1-<i>b</i>][1,3]oxazepin-10(5<i>H</i>)-one
• Authors of publication: Jin, Yun-Zhou; Zhang, Rong-Hua; Fu, Da-Xu; Lv, Yao-Kang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1594
• a: 8.1764 ± 0.0006 Å
• b: 16.903 ± 0.0011 Å
• c: 11.1564 ± 0.0008 Å
• α: 90°
• β: 98.224 ± 0.006°
• γ: 90°
• Cell volume: 1526.02 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes