Information card for entry 2207401

Structure parameters

• Chemical name: (E)-4-(3-Ethoxy-4-hydroxybenzylideneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol- 3(2H)-one
• Formula: C20 H21 N3 O3
• Calculated formula: C20 H21 N3 O3
• SMILES: N1(N(C(=C(/N=C/c2cc(OCC)c(O)cc2)C1=O)C)C)c1ccccc1
• Title of publication: (<i>E</i>)-4-(3-Ethoxy-4-hydroxybenzylideneamino)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Han, Jian-Rong; Zhen, Xiao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3815 - o3816
• a: 11.5991 ± 0.0016 Å
• b: 17.114 ± 0.002 Å
• c: 9.2425 ± 0.0013 Å
• α: 90°
• β: 96.883 ± 0.002°
• γ: 90°
• Cell volume: 1821.5 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes