Information card for entry 2225163

Structure parameters

• Chemical name: 2-Butyl-11-phenyl-5,10-dihydro-1<i>H</i>-benzo[e]imidazo[1,5-a] [1,4]diazepine-1,3(2<i>H</i>)-dione
• Formula: C21 H21 N3 O2
• Calculated formula: C21 H21 N3 O2
• SMILES: O=C1N(C(=O)N2Cc3ccccc3NC(=C12)c1ccccc1)CCCC
• Title of publication: 2-Butyl-11-phenyl-5,10-dihydro-1<i>H</i>-benzo[<i>e</i>]imidazo[1,5-<i>a</i>][1,4]diazepine-1,3(2<i>H</i>)-dione
• Authors of publication: Nichol, Gary S.; Gunawan, Steven; Dietrich, Justin; Hulme, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o625
• a: 12.192 ± 0.004 Å
• b: 7.638 ± 0.002 Å
• c: 18.514 ± 0.006 Å
• α: 90°
• β: 95.494 ± 0.005°
• γ: 90°
• Cell volume: 1716.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0979
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1808
• 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