Information card for entry 2232627

Structure parameters

• Chemical name: 5-(4-Chlorophenoxy)-1-methyl-3-trifluoromethyl-1<i>H</i>- pyrazole-4-carbaldehyde <i>O</i>-[(2-chloropyridin-5-yl)methyl]oxime
• Formula: C18 H13 Cl2 F3 N4 O2
• Calculated formula: C18 H13 Cl2 F3 N4 O2
• SMILES: Clc1ccc(cc1)Oc1n(C)nc(c1/C=N/OCc1ccc(nc1)Cl)C(F)(F)F
• Title of publication: 5-(4-Chlorophenoxy)-1-methyl-3-trifluoromethyl-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-[(2-chloropyridin-5-yl)methyl]oxime
• Authors of publication: Dai, Hong; Zhu, Peng-Fei; Zhu, Yu-Jun; Fang, Jian-Xin; Shi, Yu-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3246
• a: 12.269 ± 0.003 Å
• b: 10.443 ± 0.002 Å
• c: 15.702 ± 0.003 Å
• α: 90°
• β: 108.93 ± 0.03°
• γ: 90°
• Cell volume: 1903 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes