Information card for entry 2210676

Structure parameters

• Chemical name: (E)-4-{4-[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)c1ccc(OCCOc2ccc(cc2OC)/C=N/C2=C(N(N(C2=O)c2ccccc2)C)C)c(N(=O)=O)c1
• Title of publication: (<i>E</i>)-4-{4-[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; Jing, Zuo-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4599 - o4600
• a: 9.032 ± 0.004 Å
• b: 12.288 ± 0.005 Å
• c: 13.054 ± 0.005 Å
• α: 63.883 ± 0.007°
• β: 83.801 ± 0.007°
• γ: 88.328 ± 0.007°
• Cell volume: 1293 ± 0.9 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: 0.1039
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes