Information card for entry 2016045

Structure parameters

• Chemical name: 2-(3,4-dimethoxyphenyl)-4-(2-hydroxyphenyl)-2,3-dihydro-1<i>H</i>-1,5- benzodiazepine
• Formula: C23 H22 N2 O3
• Calculated formula: C23 H22 N2 O3
• SMILES: N1C(CC(=Nc2ccccc12)c1c(O)cccc1)c1cc(OC)c(OC)cc1
• Title of publication: 4-(2-Hydroxyphenyl)-2-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine and the 2-(2,3-dimethoxyphenyl)-, 2-(3,4-dimethoxyphenyl)- and 2-(2,5-dimethoxyphenyl)-substituted derivatives
• Authors of publication: Escobar, Carlos A.; Donoso-Tauda, Oscar; Araya-Maturana, Ramiro; Vega, Andrés
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o426 - o430
• a: 5.5372 ± 0.0008 Å
• b: 23.144 ± 0.003 Å
• c: 15.131 ± 0.002 Å
• α: 90°
• β: 99.52 ± 0.003°
• γ: 90°
• Cell volume: 1912.4 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.1795
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes