Information card for entry 8105888

Structure parameters

• Chemical name: 5-Amino-1-(2,6-dichloro-4-trifluoromethyl-phenyl)-4-trifluoromethanesulfinyl- 1H-pyrazole-3-carboxylic acid isobutyl ester
• Formula: C16 H13 Cl2 F6 N3 O3 S
• Calculated formula: C16 H13 Cl2 F6 N3 O3 S
• Title of publication: The synthesis and crystal structure of isobutyl 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazole-3-carboxylate, C16H13Cl2F6N3O3S
• Authors of publication: Chen, Lianqing; Du, Yanting
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 907 - 909
• a: 5.865 ± 0.001 Å
• b: 30.196 ± 0.005 Å
• c: 11.777 ± 0.002 Å
• α: 90°
• β: 96.619 ± 0.002°
• γ: 90°
• Cell volume: 2071.8 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0685
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No