Information card for entry 2231331

Structure parameters

• Chemical name: 6-Nitro-2,3-dihydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine- 5,11(10<i>H</i>,11a<i>H</i>)-dione
• Formula: C12 H11 N3 O4
• Calculated formula: C12 H11 N3 O4
• SMILES: c1ccc(c2c1NC(=O)[C@H]1CCCN1C2=O)N(=O)=O
• Title of publication: 6-Nitro-2,3-dihydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11(10<i>H</i>,11a<i>H</i>)-dione
• Authors of publication: Jebani, Abdessamad; Zouihri, Hafid; El Hakmaoui, Ahmed; Lazar, Saïd; Akssira, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2003
• a: 10.7364 ± 0.0002 Å
• b: 6.8925 ± 0.0001 Å
• c: 16.3901 ± 0.0003 Å
• α: 90°
• β: 101.87 ± 0.001°
• γ: 90°
• Cell volume: 1186.94 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.08
• 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