Information card for entry 2209163

Structure parameters

• Chemical name: (E)-5-(3,5-Dimethylphenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde O-(2-chloropyrimidin-4-yl)oxime
• Formula: C18 H18 Cl N5 O2
• Calculated formula: C18 H18 Cl N5 O2
• SMILES: Clc1nccc(O/N=C/c2c(nn(C)c2Oc2cc(C)cc(C)c2)C)n1
• Title of publication: (<i>E</i>)-5-(3,5-Dimethylphenoxy)-1,3-dimethyl-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-(2-chloropyrimidin-4-yl)oxime
• Authors of publication: Xiao-Mao Zou; Da-yong Lin; Jiang Pei; Chao-Qiang Wang; Hua-Zheng Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2471 - o2472
• a: 8.217 ± 0.002 Å
• b: 8.4391 ± 0.0015 Å
• c: 30.674 ± 0.005 Å
• α: 93.15 ± 0.01°
• β: 90.342 ± 0.003°
• γ: 118.958 ± 0.003°
• Cell volume: 1857 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes