Information card for entry 2211272

Structure parameters

• Chemical name: 4-(3,4-Dihydroxybenzylideneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C18 H17 N3 O3
• Calculated formula: C18 H17 N3 O3
• SMILES: O=C1N(N(C(=C1/N=C/c1cc(O)c(O)cc1)C)C)c1ccccc1
• Title of publication: 4-(3,4-Dihydroxybenzylideneamino)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Sun, Yu-Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5860 - o5861
• a: 6.852 ± 0.0005 Å
• b: 16.8891 ± 0.0013 Å
• c: 27.204 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3148.2 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes