Information card for entry 2236890

Structure parameters

• Chemical name: 4-Phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: O=C1Nc2ccccc2N=C(C1)c1ccccc1
• Title of publication: 4-Phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Akkurt, Mehmet; Kennedy, Alan R.; Younes, Sabry H. H.; Mohamed, Shaaban K.; Abdelhamid, Antar A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3356
• a: 4.6894 ± 0.0005 Å
• b: 10.8353 ± 0.0013 Å
• c: 11.754 ± 0.0013 Å
• α: 77.721 ± 0.01°
• β: 83.805 ± 0.009°
• γ: 82.112 ± 0.01°
• Cell volume: 576.13 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes