Information card for entry 1544791

Structure parameters

• Chemical name: 1-Benzyl-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Formula: C22 H18 N2 O
• Calculated formula: C22 H18 N2 O
• SMILES: O=C1N(c2ccccc2N=C(C1)c1ccccc1)Cc1ccccc1
• Title of publication: 1-Benzyl-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Essaghouani, Abdelhanine; Boulhaoua, Mohammed; Lahmidi, Sanae; El Hafi, Mohamed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161988
• a: 14.6973 ± 0.0007 Å
• b: 5.9179 ± 0.0003 Å
• c: 19.8537 ± 0.0009 Å
• α: 90°
• β: 93.461 ± 0.001°
• γ: 90°
• Cell volume: 1723.67 ± 0.14 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: 0.059
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes