Information card for entry 2211432

Structure parameters

• Chemical name: (E)-4-[4-(2,4-Dichlorobenzyloxy)-3-methoxybenzylideneamino]-1,5-dimethyl- 2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C26 H23 Cl2 N3 O3
• Calculated formula: C26 H23 Cl2 N3 O3
• SMILES: Clc1ccc(c(Cl)c1)COc1ccc(cc1OC)/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1
• Title of publication: (<i>E</i>)-4-[4-(2,4-Dichlorobenzyloxy)-3-methoxybenzylideneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Zhen, Xiao-Li; Han, Jian-Rong; Tian, Xia; Li, Zhen-Chao; Liu, Shou-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5641 - o5642
• a: 16.952 ± 0.003 Å
• b: 7.4311 ± 0.0012 Å
• c: 19.699 ± 0.003 Å
• α: 90°
• β: 100.691 ± 0.003°
• γ: 90°
• Cell volume: 2438.4 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0985
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes