Information card for entry 1542602

Structure parameters

• Common name: 5-Hydroxy-1-(2-hydroxybenzoyl)-3-methyl-5-(trifluoromethyl)pyrazoline
• Chemical name: (5-Hydroxy-3-methyl-5-trifluoromethyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)(2-hydroxyphenyl)methanone
• Formula: C12 H11 F3 N2 O3
• Calculated formula: C12 H11 F3 N2 O3
• SMILES: c1(C(=O)N2C(CC(=N2)C)(C(F)(F)F)O)c(cccc1)O
• Title of publication: (5-Hydroxy-3-methyl-5-trifluoromethyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)(2-hydroxyphenyl)methanone
• Authors of publication: Avezov, Kuvondik G.; Umarov, Bako B.; Talipov, Samat A.; Kunafiev, Rishad J.; Ibragimov, Bakhtiyar T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160316
• a: 9.9339 ± 0.0011 Å
• b: 10.6614 ± 0.0009 Å
• c: 12.6802 ± 0.0014 Å
• α: 90°
• β: 105.863 ± 0.011°
• γ: 90°
• Cell volume: 1291.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes