Information card for entry 2219876

Structure parameters

• Chemical name: (<i>E</i>)-1,5-Dimethyl-4-[3-(4-nitrobenzyloxy)benzylideneamino]-2-phenyl- 1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C25 H22 N4 O4
• Calculated formula: C25 H22 N4 O4
• SMILES: N(=O)(=O)c1ccc(cc1)COc1cc(ccc1)/C=N/c1c(n(n(c1=O)c1ccccc1)C)C
• Title of publication: (<i>E</i>)-1,5-Dimethyl-4-[3-(4-nitrobenzyloxy)benzylideneamino]-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Liu, Shou-Xin; Tian, Xia; Zhen, Xiao-Li; Li, Zhen-Chao; Han, Jian-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2245
• a: 8.003 ± 0.002 Å
• b: 9.798 ± 0.003 Å
• c: 14.425 ± 0.005 Å
• α: 90.844 ± 0.005°
• β: 92.31 ± 0.006°
• γ: 101.202 ± 0.006°
• Cell volume: 1108.4 ± 0.6 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: 0.0952
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes