Information card for entry 2210234

Structure parameters

• Chemical name: [3-(2-Hydroxyphenyl)-5-phenyl-4,5-dihydropyrazol-1-yl](pyridin-3-yl)methanone
• Formula: C21 H17 N3 O2
• Calculated formula: C21 H17 N3 O2
• SMILES: c1cccc(c1O)C1=NN(C(C1)c1ccccc1)C(=O)c1cnccc1
• Title of publication: [3-(2-Hydroxyphenyl)-5-phenyl-4,5-dihydropyrazol-1-yl](pyridin-3-yl)methanone
• Authors of publication: Nie, Aihua; Ghosh, Sutapa; Huang, Ziwei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3776 - o3777
• a: 5.905 ± 0.001 Å
• b: 19.84 ± 0.003 Å
• c: 14.283 ± 0.002 Å
• α: 90°
• β: 97.516 ± 0.003°
• γ: 90°
• Cell volume: 1659 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes