Information card for entry 2230622

Structure parameters

• Chemical name: 5-<i>p</i>-Tolyl-1,2,3,3a-tetrahydrobenzo[<i>e</i>]pyrrolo[2,1- <i>b</i>][1,3]oxazepin-10(5<i>H</i>)-one
• Formula: C19 H19 N O2
• Calculated formula: C19 H19 N O2
• SMILES: O1[C@H]2N(CCC2)C(=O)c2ccccc2[C@H]1c1ccc(C)cc1.O1[C@@H]2N(CCC2)C(=O)c2ccccc2[C@@H]1c1ccc(C)cc1
• Title of publication: 5-<i>p</i>-Tolyl-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; Liu, Cai-E; 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: o1593
• a: 8.237 ± 0.003 Å
• b: 16.868 ± 0.006 Å
• c: 11.267 ± 0.004 Å
• α: 90°
• β: 100.851 ± 0.006°
• γ: 90°
• Cell volume: 1537.5 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes