Information card for entry 2231385

Structure parameters

• Chemical name: 2-Hydroxy-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1- <i>c</i>][1,4]benzodiazepine-5,11-dione
• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: O=C1Nc2ccccc2C(=O)N2C[C@@H](O)CC12
• Title of publication: 2-Hydroxy-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11-dione
• Authors of publication: Ourahou, Sarah; Zouihri, Hafid; Massoui, Mohamed; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1906
• a: 4.8366 ± 0.0002 Å
• b: 25.7449 ± 0.0011 Å
• c: 8.542 ± 0.0004 Å
• α: 90°
• β: 96.509 ± 0.002°
• γ: 90°
• Cell volume: 1056.77 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes