Information card for entry 1543176

Structure parameters

• Chemical name: 1-Ethyl-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Formula: C17 H16 N2 O
• Calculated formula: C17 H16 N2 O
• SMILES: O=C1N(c2ccccc2N=C(C1)c1ccccc1)CC
• Title of publication: 1-Ethyl-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Essaghouani, Abdelhanine; Bouzian, Younos; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160661
• a: 16.5042 ± 0.0004 Å
• b: 9.6896 ± 0.0003 Å
• c: 18.1221 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2898.07 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes