Information card for entry 2209453

Structure parameters

• Chemical name: (E)-4-[4-(4-Chlorobenzyloxy)-3-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)COc1c(OC)cc(cc1)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C
• Title of publication: (E)-4-[4-(4-Chlorobenzyloxy)-3-methoxybenzylideneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Duan, Zhong-Yu; Li, Gang; Zhang, Wen-Jun; 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: o3103 - o3104
• a: 16.831 ± 0.003 Å
• b: 7.4587 ± 0.0011 Å
• c: 18.993 ± 0.003 Å
• α: 90°
• β: 99.099 ± 0.003°
• γ: 90°
• Cell volume: 2354.3 ± 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: 0.0872
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes