Information card for entry 2231325

Structure parameters

• Chemical name: 4-Phenyl-1-(prop-2-yn-1-yl)-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: N1(CC#C)C(=O)CC(=Nc2ccccc12)c1ccccc1
• Title of publication: 4-Phenyl-1-(prop-2-yn-1-yl)-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Loughzail, Mohamed; Fernandes, José A.; Baouid, Abdesselam; Essaber, Mohamed; Cavaleiro, José A. S.; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2075 - o2076
• a: 8.2574 ± 0.0014 Å
• b: 18.961 ± 0.003 Å
• c: 9.0914 ± 0.0015 Å
• α: 90°
• β: 102.962 ± 0.004°
• γ: 90°
• Cell volume: 1387.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0799
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes