Information card for entry 7156074

Structure parameters

• Chemical name: trans-1-(p-Totyl)-3-trifluoromethyl-3a,4,5,6a-tetrahydro-1H-furo[2,3-c]pyrazole
• Formula: C13 H13 F3 N2 O
• Calculated formula: C13 H13 F3 N2 O
• 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: 15.5438 ± 0.0003 Å
• b: 7.15478 ± 0.00011 Å
• c: 23.2224 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2582.62 ± 0.08 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: 0.0454
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No