Information card for entry 2210863

Structure parameters

• Chemical name: (E)-4-[2-(4-Chlorobenzyloxy)benzylideneamino] -2,3-dimethyl-1-phenyl-1,2-dihydropyrazol-5-one
• Formula: C25 H22 Cl N3 O2
• Calculated formula: C25 H22 Cl N3 O2
• SMILES: Clc1ccc(cc1)COc1ccccc1/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C
• Title of publication: (<i>E</i>)-4-[2-(4-Chlorobenzyloxy)benzylideneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Zhang, Qiao-Zhen; Zhao, Yan-Li; Chen, Xin; Yu, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5252 - o5254
• a: 12.094 ± 0.003 Å
• b: 19.359 ± 0.004 Å
• c: 9.839 ± 0.002 Å
• α: 90°
• β: 103.61 ± 0.004°
• γ: 90°
• Cell volume: 2238.9 ± 0.9 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: 0.1454
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes