Information card for entry 2209387

Structure parameters

• Chemical name: (E)-4-[4-(4-Chlorobenzyloxy)-3-ethoxybenzylideneamino]-1,5-dimethyl-2-phenyl- 1H-pyrazol-3(2H)-one
• Formula: C27 H26 Cl N3 O3
• Calculated formula: C27 H26 Cl N3 O3
• SMILES: Clc1ccc(cc1)COc1c(OCC)cc(cc1)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C
• Title of publication: (<i>E</i>)-4-[4-(4-Chlorobenzyloxy)-3-ethoxybenzylideneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Zhang, Wen-Jun; Duan, Zhong-Yu; Zhao, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2834 - o2835
• a: 10.019 ± 0.002 Å
• b: 10.355 ± 0.002 Å
• c: 12.824 ± 0.003 Å
• α: 77.08 ± 0.004°
• β: 83.71 ± 0.004°
• γ: 71.133 ± 0.004°
• Cell volume: 1226.1 ± 0.4 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: 0.122
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes