Information card for entry 2229354

Structure parameters

• Chemical name: (<i>E</i>)-1-Methyl-5-(3-methyl-4-chlorophenoxy)-3-trifluoromethyl- 1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-acetyloxime
• Formula: C15 H13 Cl F3 N3 O3
• Calculated formula: C15 H13 Cl F3 N3 O3
• SMILES: Clc1ccc(Oc2n(nc(C(F)(F)F)c2/C=N/OC(=O)C)C)cc1C
• Title of publication: (<i>E</i>)-1-Methyl-5-(3-methyl-4-chlorophenoxy)-3-trifluoromethyl-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-acetyloxime
• Authors of publication: Dai, Hong; Shen, Yan-Fei; Chen, Jiao; Chen, Hong-Lian; Shen, Yong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o726
• a: 11.951 ± 0.002 Å
• b: 19.549 ± 0.004 Å
• c: 13.726 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3206.8 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes