Information card for entry 2223772

Structure parameters

• Chemical name: 4-Bromo-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 Br F3 N3 O3 S
• Calculated formula: C12 H15 Br F3 N3 O3 S
• SMILES: Brc1c(nn(c1CS(=O)(=O)C1=NOC(C1)(C)C)CC(F)(F)F)C
• Title of publication: 4-Bromo-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: 11
• Pages of publication: o2702 - o2703
• a: 16.127 ± 0.003 Å
• b: 5.4356 ± 0.0011 Å
• c: 19.135 ± 0.004 Å
• α: 90°
• β: 106.85 ± 0.03°
• γ: 90°
• Cell volume: 1605.4 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes