Information card for entry 2219535

Structure parameters

• Chemical name: 4-(2-hydroxy-4-methoxybenzylideneamino)-1,5-dimethyl-2-phenyl-1H- pyrazol-3(2H)-one
• Formula: C19 H19 N3 O3
• Calculated formula: C19 H19 N3 O3
• SMILES: COc1ccc(c(c1)O)/C=N/c1c(C)n(n(c1=O)c1ccccc1)C
• Title of publication: A second monoclinic polymorph of 4-(2-hydroxy-4-methoxybenzylideneamino)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Zhu, Zhao-Fu; Shen, Xi-Hai; Tang, Xiao-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1965 - o1966
• a: 30.581 ± 0.003 Å
• b: 6.906 ± 0.002 Å
• c: 17.059 ± 0.003 Å
• α: 90°
• β: 110.5 ± 0.002°
• γ: 90°
• Cell volume: 3374.6 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes