Information card for entry 2014920

Structure parameters

• Chemical name: 1-Benzyl-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
• Formula: C22 H19 N3 O2
• Calculated formula: C22 H19 N3 O2
• SMILES: O=N(=O)c1ccc(C2=Nc3ccccc3N(Cc3ccccc3)CC2)cc1
• Title of publication: 1-Benzyl-4-(4-nitrophenyl)-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine: a three-dimensional framework structure generated by two C—H···O hydrogen bonds and one C—H···π(arene) hydrogen bond
• Authors of publication: Torres, Harlen; Braulio Insuasty; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o404 - o407
• a: 7.381 ± 0.0002 Å
• b: 10.8016 ± 0.0003 Å
• c: 22.1319 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1764.5 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No