Information card for entry 2209450

Structure parameters

• Chemical name: (E)-4-[3-Ethoxy-4-(2-phenoxyethoxy)benzylideneamino]-1,5-dimethyl-2-phenyl- 1H-pyrazol-3(2H)-one
• Formula: C28 H29 N3 O4
• Calculated formula: C28 H29 N3 O4
• SMILES: O(c1ccccc1)CCOc1c(OCC)cc(cc1)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C
• Title of publication: (<i>E</i>)-4-[3-Ethoxy-4-(2-phenoxyethoxy)benzylideneamino]-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: o2963 - o2964
• a: 9.804 ± 0.006 Å
• b: 10.226 ± 0.007 Å
• c: 13.055 ± 0.008 Å
• α: 99.985 ± 0.011°
• β: 90.178 ± 0.011°
• γ: 106.223 ± 0.01°
• Cell volume: 1235.8 ± 1.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes