Information card for entry 2223292

Structure parameters

• Chemical name: 4-Methyl-2-oxo-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepine-5-carbaldehyde
• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: O=C1Nc2c(N(C(C1)C)C=O)cccc2
• Title of publication: 4-Methyl-2-oxo-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepine-5-carbaldehyde
• Authors of publication: Ravichandran, K.; Sakthivel, P.; Ponnuswamy, S.; Ramesh, P.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2362
• a: 5.3284 ± 0.0001 Å
• b: 12.9387 ± 0.0004 Å
• c: 14.6227 ± 0.0005 Å
• α: 90°
• β: 97.968 ± 0.002°
• γ: 90°
• Cell volume: 998.39 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes