Information card for entry 2229362

Structure parameters

• Chemical name: (<i>E</i>)-3-Methyl-5-(4-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazole-4- carbaldehyde <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime
• Formula: C22 H19 Cl N4 O2 S
• Calculated formula: C22 H19 Cl N4 O2 S
• SMILES: s1c(CO/N=C/c2c(nn(c3ccccc3)c2Oc2ccc(cc2)C)C)cnc1Cl
• Title of publication: (<i>E</i>)-3-Methyl-5-(4-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime
• Authors of publication: Dai, Hong; Zhang, Yu-Ting; Shi, Yu-Jun; Zhang, Wen-Wen; Shen, Yong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o727
• a: 8.114 ± 0.003 Å
• b: 11.452 ± 0.004 Å
• c: 12.494 ± 0.004 Å
• α: 102.7 ± 0.006°
• β: 107.885 ± 0.006°
• γ: 93.634 ± 0.007°
• Cell volume: 1067.1 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes