Information card for entry 2229335

Structure parameters

• Chemical name: 1,3-Dimethyl-3-tetradecyl-1<i>H</i>-1,5-benzodiazepine- 2,4(3<i>H</i>,5<i>H</i>)-dione
• Formula: C25 H40 N2 O2
• Calculated formula: C25 H40 N2 O2
• SMILES: O=C1N(c2ccccc2N(C(=O)C1CCCCCCCCCCCCCC)C)C
• Title of publication: 1,3-Dimethyl-3-tetradecyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Dardouri, Rachid; Ouazzani Chahdi, Fouad; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o674
• a: 8.1286 ± 0.0001 Å
• b: 33.5899 ± 0.0005 Å
• c: 9.4095 ± 0.0002 Å
• α: 90°
• β: 114.64 ± 0.001°
• γ: 90°
• Cell volume: 2335.23 ± 0.07 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: 0.0783
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes