Information card for entry 7116928

Structure parameters

• Formula: C19 H19 F3 N2
• Calculated formula: C19 H19 F3 N2
• SMILES: FC(F)(F)/C(=C/c1ccccc1)N1CCN(CC1)c1ccccc1
• Title of publication: Palladium-catalyzed amination of 2,3,3-trifluoroallyl esters: synthesis of trifluoromethylenamines via an intramolecular fluorine shift and CF3 group construction
• Authors of publication: Kazuki Isa; Maki Minakawa; Motoi Kawatsura
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6761
• a: 10.9173 ± 0.0002 Å
• b: 8.53033 ± 0.0001 Å
• c: 34.7268 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3234.04 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No