Information card for entry 2220112

Structure parameters

• Chemical name: 4-[(4-Chlorophenyl)(5-hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)methyl]- 5-methyl-2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C27 H23 Cl N4 O2
• Calculated formula: C27 H23 Cl N4 O2
• SMILES: Clc1ccc(C(C2C(=O)N(NC=2C)c2ccccc2)c2c(nn(c2O)c2ccccc2)C)cc1
• Title of publication: 4-[(4-Chlorophenyl)(5-hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Girish, K. S.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2301 - o2302
• a: 10.8809 ± 0.0002 Å
• b: 11.2046 ± 0.0002 Å
• c: 18.9376 ± 0.0003 Å
• α: 90°
• β: 97.994 ± 0.001°
• γ: 90°
• Cell volume: 2286.36 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0904
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes