Information card for entry 2241169

Structure parameters

• Chemical name: 4-[(2,4-Dichlorophenyl)(5-hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1<i>H</i>-2,3-dihydro-pyrazol-3-one
• Formula: C27 H22 Cl2 N4 O2
• Calculated formula: C27 H22 Cl2 N4 O2
• SMILES: Clc1cc(c(C(c2c(O)n(nc2C)c2ccccc2)c2c([nH]n(c2=O)c2ccccc2)C)cc1)Cl
• Title of publication: Crystal structure of 4-[(2,4-dichlorophenyl)(5-hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
• Authors of publication: Kumar, Balbir; Mahajan, Hitesh; Paul, Satya; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o805 - o806
• a: 19.8321 ± 0.0019 Å
• b: 7.8574 ± 0.0005 Å
• c: 16.3416 ± 0.0016 Å
• α: 90°
• β: 106.815 ± 0.01°
• γ: 90°
• Cell volume: 2437.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1142
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes