Information card for entry 2222771

Structure parameters

• Chemical name: 1-Ethyl-1<i>H</i>,6<i>H</i>-pyrrolo[2,3-<i>c</i>]azepine-\ 4,8(5<i>H</i>,7<i>H</i>)-dione
• Formula: C10 H12 N2 O2
• Calculated formula: C10 H12 N2 O2
• SMILES: O=C1CCNC(=O)c2n(ccc12)CC
• Title of publication: 1-Ethyl-1<i>H</i>,6<i>H</i>-pyrrolo[2,3-<i>c</i>]azepine-4,8(5<i>H</i>,7<i>H</i>)-dione
• Authors of publication: Li, Dong Dong; Tang, Gui Hong; Zeng, Xiang Chao; Xu, Xing Yan; Huang, Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1928
• a: 11.703 ± 0.002 Å
• b: 7.7863 ± 0.0013 Å
• c: 11.0004 ± 0.0019 Å
• α: 90°
• β: 113.878 ± 0.003°
• γ: 90°
• Cell volume: 916.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes