Information card for entry 2231074

Structure parameters

• Chemical name: 5-methyl-1,2,3,3a-tetrahydrobenzo[<i>e</i>]pyrrolo[2,1-<i>b</i>][1,3]oxazepin- 10(5<i>H</i>)-one
• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: O1[C@@H](c2c(cccc2)C(=O)N2CCC[C@@H]12)C.O1[C@H](c2c(cccc2)C(=O)N2CCC[C@H]12)C
• Title of publication: 5-Methyl-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: 8
• Pages of publication: o1969
• a: 10.41 ± 0.004 Å
• b: 12.688 ± 0.005 Å
• c: 17.124 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2261.8 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes