Information card for entry 2216833

Structure parameters

• Chemical name: (S)-2,3,5,10,11,11a-Hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-dione
• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: C1(=O)CC[C@H]2C(=O)Nc3ccccc3CN12
• Title of publication: (<i>S</i>)-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: Mao-Sheng Cheng; Chao Ma; Jing-Hong Liu; Yu Sha; Qing-He Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4605 - o4605
• a: 16.28 ± 0.002 Å
• b: 6.2848 ± 0.0009 Å
• c: 11.1016 ± 0.0015 Å
• α: 90°
• β: 112.81 ± 0.002°
• γ: 90°
• Cell volume: 1047 ± 0.2 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes