Information card for entry 2209522

Structure parameters

• Chemical name: (E)-4-[3-(4-Chlorobenzyloxy)-4-methoxybenzylideneamino]-1,5-dimethyl- 2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C26 H24 Cl N3 O3
• Calculated formula: C26 H24 Cl N3 O3
• SMILES: Clc1ccc(cc1)COc1cc(ccc1OC)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C
• Title of publication: (<i>E</i>)-4-[3-(4-Chlorobenzyloxy)-4-methoxybenzylideneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Duan, Zhong-Yu; Zhang, Wen-Jun; Li, Gang; Han, En-Shan; Du, Feng-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2997 - o2998
• a: 9.801 ± 0.007 Å
• b: 10.017 ± 0.007 Å
• c: 13.394 ± 0.01 Å
• α: 72.699 ± 0.012°
• β: 87.461 ± 0.012°
• γ: 67.245 ± 0.012°
• Cell volume: 1154 ± 1.4 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: 0.0845
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes