Information card for entry 7156073

Structure parameters

• Formula: C21 H18 F3 N3 O4
• Calculated formula: C21 H18 F3 N3 O4
• Title of publication: Polysubstituted 3-trifluoromethylpyrazoles: regioselective (3 + 2)-cycloaddition of trifluoroacetonitrile imines with enol ethers and functional group transformations.
• Authors of publication: Utecht, Greta; Fruziński, Andrzej; Jasiński, Marcin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 1252 - 1257
• a: 14.9764 ± 0.0004 Å
• b: 6.8786 ± 0.0002 Å
• c: 19.4161 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2000.18 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No