Information card for entry 2232630

Structure parameters

• Chemical name: 1-Methyl-3-trifluoromethyl-5-[(3-chlorophenyl)sulfanyl]-1<i>H</i>-pyrazole-4- carbaldehyde <i>O</i>-(4-chlorobenzoyl)oxime
• Formula: C19 H12 Cl2 F3 N3 O2 S
• Calculated formula: C19 H12 Cl2 F3 N3 O2 S
• SMILES: Clc1cccc(Sc2n(nc(c2C=NOC(=O)c2ccc(Cl)cc2)C(F)(F)F)C)c1
• Title of publication: 1-Methyl-3-trifluoromethyl-5-[(3-chlorophenyl)sulfanyl]-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-(4-chlorobenzoyl)oxime
• Authors of publication: Dai, Hong; Zhang, Hai-Jun; Shi, Lei; Luo, Kun-Peng; Shi, Yu-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3343
• a: 8.1405 ± 0.0016 Å
• b: 18.68 ± 0.004 Å
• c: 13.737 ± 0.003 Å
• α: 90°
• β: 96.1 ± 0.03°
• γ: 90°
• Cell volume: 2077.1 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes