Information card for entry 2213220

Structure parameters

• Chemical name: 1,5-Dimethyl-2-phenyl-4-[(1E)-(2,3,4-trihydroxybenzylidene)amino]-1H-pyrazol- 3(2H)-one
• Formula: C18 H17 N3 O4
• Calculated formula: C18 H17 N3 O4
• SMILES: N(=C\c1c(O)c(O)c(O)cc1)/C1C(=O)N(N(C=1C)C)c1ccccc1
• Title of publication: 1,5-Dimethyl-2-phenyl-4-[(1<i>E</i>)-(2,3,4-trihydroxybenzylidene)amino]-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Yi-Feng Sun; Ji-Kun Li; Ze-Bao Zheng; Ren-Tao Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2522 - o2523
• a: 12.916 ± 0.003 Å
• b: 7.3123 ± 0.0015 Å
• c: 17.328 ± 0.004 Å
• α: 90°
• β: 101.85 ± 0.03°
• γ: 90°
• Cell volume: 1601.7 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes