Information card for entry 2205383

Structure parameters

• Chemical name: 1-Methyl-6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione
• Formula: C9 H10 N2 O2
• Calculated formula: C9 H10 N2 O2
• SMILES: O=C1c2c(ccn2C)C(=O)CCN1
• Title of publication: 1-Methyl-6,7-dihydropyrrolo[2,3-<i>c</i>]azepine-4,8(1<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Xiang-Chao Zeng; Shi-Hai Xu; Jian Gu; Dong-Sheng Deng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o795 - o796
• a: 8.589 ± 0.003 Å
• b: 8.686 ± 0.003 Å
• c: 11.375 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 848.6 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0883
• 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