Information card for entry 2220175

Structure parameters

• Chemical name: <i>N</i>-[4-Chloro-2-methyl-6-(N-methylcarbamoyl)phenyl]-1-(3-chloro-2- pyridyl)-3-trifluoromethyl-1<i>H</i>-pyrazole-5-carboxamide
• Formula: C19 H14 Cl2 F3 N5 O2
• Calculated formula: C19 H14 Cl2 F3 N5 O2
• SMILES: CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)C(F)(F)F)C
• Title of publication: <i>N</i>-[4-Chloro-2-methyl-6-(<i>N</i>-methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridyl)-3-trifluoromethyl-1<i>H</i>-pyrazole-5-carboxamide
• Authors of publication: Yang, Huibin; Yu, Haibo; Li, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2378
• a: 26.4612 ± 0.0016 Å
• b: 32.8657 ± 0.0019 Å
• c: 9.4679 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8233.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes