Information card for entry 2211800

Structure parameters

• Chemical name: 4-[(1E)-(2-Hydroxy-5-nitrophenyl)methyleneamino]-1,5-dimethyl-2-phenyl- 1H-pyrazol-3(2H)-one
• Formula: C18 H16 N4 O4
• Calculated formula: C18 H16 N4 O4
• SMILES: Oc1c(cc(N(=O)=O)cc1)/C=N/c1c(n(n(c1=O)c1ccccc1)C)C
• Title of publication: 4-[(1<i>E</i>)-(2-Hydroxy-5-nitrophenyl)methyleneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Ding-Ben Chen; Ling Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o36 - o37
• a: 8.4387 ± 0.0013 Å
• b: 36.87 ± 0.005 Å
• c: 13.3937 ± 0.0016 Å
• α: 90°
• β: 127.155 ± 0.007°
• γ: 90°
• Cell volume: 3321.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes