Information card for entry 7157186

Structure parameters

• Common name: pyrazole
• Chemical name: '4-(diethylamino)-5-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)pent-3-en-2-on
• Formula: C14 H17 F6 N3 O
• Calculated formula: C14 H17 F6 N3 O
• Title of publication: Chemo- and regioselective reactions of 5-bromo enones/enaminones with pyrazoles.
• Authors of publication: Moraes, Paulo A.; Lobo, Marcio M.; Marangoni, Mário A; Meyer, Alexandre R.; Frizzo, Clarissa P.; Bonacorso, Helio G.; Martins, Marcos A. P.; Zanatta, Nilo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2384 - 2392
• a: 11.65 ± 0.005 Å
• b: 18.43 ± 0.005 Å
• c: 15.238 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3272 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1432
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.2811
• Weighted residual factors for all reflections included in the refinement: 0.3125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No