Information card for entry 2221650

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-<i>N</i>-(3-pyridylmethyl)- 1<i>H</i>-pyrazole-3-carboxamide
• Formula: C23 H17 Cl3 N4 O
• Calculated formula: C23 H17 Cl3 N4 O
• SMILES: Clc1ccc(c2n(nc(C(=O)NCc3cnccc3)c2C)c2c(Cl)cc(Cl)cc2)cc1
• Title of publication: 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-<i>N</i>-(3-pyridylmethyl)-1<i>H</i>-pyrazole-3-carboxamide
• Authors of publication: He, Xinhua; Zhong, Wu; Xiao, Junhai; Zheng, Zhibing; Li, Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1077
• a: 9.0032 ± 0.0004 Å
• b: 20.1001 ± 0.0008 Å
• c: 11.4664 ± 0.0005 Å
• α: 90°
• β: 92.003 ± 0.002°
• γ: 90°
• Cell volume: 2073.75 ± 0.15 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes