Information card for entry 2228136

Structure parameters

• Chemical name: 3-(6-Bromohexyl)-1,5-dimethyl-1<i>H</i>-1,5-benzodiazepine- 2,4(3<i>H</i>,5<i>H</i>)-dione
• Formula: C17 H23 Br N2 O2
• Calculated formula: C17 H23 Br N2 O2
• SMILES: BrCCCCCCC1C(=O)N(c2ccccc2N(C1=O)C)C
• Title of publication: 3-(6-Bromohexyl)-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, Rchida; Ouazzani Chahdi, Fouad; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2804
• a: 7.5214 ± 0.0001 Å
• b: 9.3693 ± 0.0002 Å
• c: 23.8686 ± 0.0005 Å
• α: 90°
• β: 91.75 ± 0.001°
• γ: 90°
• Cell volume: 1681.24 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes