Information card for entry 2225452

Structure parameters

• Chemical name: 2-Hydroxy-10-propargylpyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11-dione monohydrate
• Formula: C15 H16 N2 O4
• Calculated formula: C15 H16 N2 O4
• SMILES: O=C1N(c2ccccc2C(=O)N2C[C@H](O)C[C@@H]12)CC#C.O
• Title of publication: 2-Hydroxy-10-propargylpyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11-dione monohydrate
• Authors of publication: Ourahou, S.; Chammache, M.; Zouihri, H.; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o731
• a: 6.8977 ± 0.0001 Å
• b: 7.9761 ± 0.0001 Å
• c: 13.068 ± 0.0002 Å
• α: 90°
• β: 99.194 ± 0.001°
• γ: 90°
• Cell volume: 709.722 ± 0.018 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: 0.0311
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes