Information card for entry 2220042

Structure parameters

• Chemical name: 2-(4-Phenyl-3<i>H</i>-1,5-benzodiazepin-2-yl)phenol
• Formula: C21 H16 N2 O
• Calculated formula: C21 H16 N2 O
• SMILES: Oc1ccccc1C1=Nc2c(N=C(C1)c1ccccc1)cccc2
• Title of publication: 2-(4-Phenyl-3<i>H</i>-1,5-benzodiazepin-2-yl)phenol
• Authors of publication: Yang, Feng-Ke; Cheng, Wei; Ding, Yi-Ning
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2278
• a: 6.3787 ± 0.0013 Å
• b: 16.695 ± 0.003 Å
• c: 16.166 ± 0.004 Å
• α: 90°
• β: 110.72 ± 0.03°
• γ: 90°
• Cell volume: 1610.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1617
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes