Information card for entry 2223402

Structure parameters

• Chemical name: 4-Chloro-5-[(5,5-dimethyl-4,5-dihydroisoxazol-3-yl)sulfonylmethyl]- 3-methyl-1-(2,2,2-trifluoroethyl)-1<i>H</i>-pyrazole
• Formula: C12 H15 Cl F3 N3 O3 S
• Calculated formula: C12 H15 Cl F3 N3 O3 S
• SMILES: Clc1c(nn(c1CS(=O)(=O)C1=NOC(C1)(C)C)CC(F)(F)F)C
• Title of publication: 4-Chloro-5-[(5,5-dimethyl-4,5-dihydroisoxazol-3-yl)sulfonylmethyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1<i>H</i>-pyrazole
• Authors of publication: Ma, Hong-Ju; Zhao, Qian-Fei; Mei, Xiang-Dong; Ning, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2567
• a: 16.034 ± 0.003 Å
• b: 5.4319 ± 0.0011 Å
• c: 19.069 ± 0.004 Å
• α: 90°
• β: 106.71 ± 0.03°
• γ: 90°
• Cell volume: 1590.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0477
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes