Information card for entry 2229590

Structure parameters

• Chemical name: 1,3,3,5-Tetramethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Formula: C13 H16 N2 O2
• Calculated formula: C13 H16 N2 O2
• SMILES: O=C1N(c2ccccc2N(C(=O)C1(C)C)C)C
• Title of publication: 1,3,3,5-Tetramethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Dardouri, Rachida; Rodi, Youssef Kandri; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o783
• a: 7.5112 ± 0.0001 Å
• b: 10.1731 ± 0.0002 Å
• c: 15.8697 ± 0.0003 Å
• α: 90°
• β: 103.675 ± 0.001°
• γ: 90°
• Cell volume: 1178.26 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes