Information card for entry 2234586

Structure parameters

• Chemical name: 11-(4-Methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1<i>H</i>- dibenzo[<i>b</i>,<i>e</i>][1,4]diazepin-1-one monohydrate
• Formula: C22 H26 N2 O3
• Calculated formula: C22 H26 N2 O3
• SMILES: N1C2=C(C(=O)CC(C2)(C)C)C(Nc2c1cccc2)c1ccc(OC)cc1.O
• Title of publication: 11-(4-Methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]diazepin-1-one monohydrate
• Authors of publication: Fadare, Olatomide A.; Adelani, Pius O.; Ikotun, Adebomi A.; Obafemi, Craig A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1508 - o1509
• a: 10.684 ± 0.007 Å
• b: 16.973 ± 0.012 Å
• c: 11.174 ± 0.008 Å
• α: 90°
• β: 101.49 ± 0.009°
• γ: 90°
• Cell volume: 1986 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1067
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes