Information card for entry 2230068

Structure parameters

• Chemical name: 3-Hexadecyl-1,5-dimethyl-1<i>H</i>-1,5-benzodiazepine- 2,4(3<i>H</i>,5<i>H</i>)-dione
• Formula: C27 H44 N2 O2
• Calculated formula: C27 H44 N2 O2
• SMILES: O=C1N(c2ccccc2N(C)C(=O)C1CCCCCCCCCCCCCCCC)C
• Title of publication: 3-Hexadecyl-1,5-dimethyl-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; Ladeira, Sonia; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1155
• a: 8.1426 ± 0.0001 Å
• b: 36.2705 ± 0.0005 Å
• c: 9.409 ± 0.0001 Å
• α: 90°
• β: 114.611 ± 0.001°
• γ: 90°
• Cell volume: 2526.38 ± 0.06 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: 0.0803
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.159
• 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