Information card for entry 2210675

Structure parameters

• Chemical name: (E)-4-{2-[2-(2,4-Dinitrophenoxy)ethoxy]-3-methoxybenzylideneamino}-1,5- dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C27 H25 N5 O8
• Calculated formula: C27 H25 N5 O8
• SMILES: O=N(=O)c1cc(N(=O)=O)c(OCCOc2c(OC)cccc2/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)cc1
• Title of publication: (<i>E</i>)-4-{2-[2-(2,4-Dinitrophenoxy)ethoxy]-3-methoxybenzylideneamino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Diao, Chun-Hua; Yu, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4482 - o4483
• a: 9.307 ± 0.007 Å
• b: 12.13 ± 0.01 Å
• c: 12.718 ± 0.01 Å
• α: 67.92 ± 0.013°
• β: 89.065 ± 0.013°
• γ: 77.497 ± 0.012°
• Cell volume: 1295.6 ± 1.8 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: 0.0955
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes