Information card for entry 2211444

Structure parameters

• Chemical name: 3-Bromo-1-methyl-6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione
• Formula: C9 H9 Br N2 O2
• Calculated formula: C9 H9 Br N2 O2
• SMILES: Brc1c2C(=O)CCNC(=O)c2n(c1)C
• Title of publication: 3-Bromo-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
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5505 - o5507
• a: 8.108 ± 0.002 Å
• b: 14.02 ± 0.004 Å
• c: 8.482 ± 0.002 Å
• α: 90°
• β: 92.137 ± 0.005°
• γ: 90°
• Cell volume: 963.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes