Information card for entry 2229711

Structure parameters

• Chemical name: 1-Methyl-5-phenoxy-3-trifluoromethyl-1<i>H</i>-pyrazole-4-carbaldehyde oxime
• Formula: C12 H10 F3 N3 O2
• Calculated formula: C12 H10 F3 N3 O2
• SMILES: FC(F)(F)c1nn(c(Oc2ccccc2)c1/C=N/O)C
• Title of publication: 1-Methyl-5-phenoxy-3-trifluoromethyl-1<i>H</i>-pyrazole-4-carbaldehyde oxime
• Authors of publication: Dai, Hong; Miao, Wen-Ke; Wu, Shan-Shan; Qin, Xue; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o775
• a: 7.5221 ± 0.0015 Å
• b: 18.282 ± 0.004 Å
• c: 9.1002 ± 0.0018 Å
• α: 90°
• β: 90.58 ± 0.03°
• γ: 90°
• Cell volume: 1251.4 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes