Information card for entry 1567477

Structure parameters

• Formula: C8 H8 F6 O2
• Calculated formula: C8 H8 F6 O2
• SMILES: O=C1OCCC1CC(C(F)(F)F)C(F)(F)F
• Title of publication: Hexafluoroisobutylation of enolates through a tandem elimination/allylic shift/hydrofluorination reaction
• Authors of publication: Delamare, Aline; Naulet, Guillaume; Kauffmann, Brice; Guichard, Gilles; Compain, Guillaume
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 33
• Pages of publication: 9507 - 9514
• a: 6.2917 ± 0.0004 Å
• b: 16.636 ± 0.001 Å
• c: 9.166 ± 0.0007 Å
• α: 90°
• β: 102.361 ± 0.008°
• γ: 90°
• Cell volume: 937.15 ± 0.11 ų
• Cell temperature: 145 K
• Ambient diffraction temperature: 145 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No