Information card for entry 2233327

Structure parameters

• Chemical name: (11a<i>S</i>)-7-Bromo-2,3,5,10,11,11a-hexahydro-1<i>H</i>- pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-3,11-dione
• Formula: C12 H11 Br N2 O2
• Calculated formula: C12 H11 Br N2 O2
• SMILES: Brc1cc2CN3C(=O)CC[C@H]3C(=O)Nc2cc1
• Title of publication: (11a<i>S</i>)-7-Bromo-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-3,11-dione
• Authors of publication: Ma, Chao; Wang, Zhen-Zhong; Pan, Li; Tian, Yu; Xiao, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o126
• a: 4.388 ± 0.0004 Å
• b: 13.121 ± 0.0011 Å
• c: 19.8722 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1144.14 ± 0.17 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• 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: 0.0251
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes