Information card for entry 7130898

Structure parameters

• Formula: C8 H12 F3 N O
• Calculated formula: C8 H12 F3 N O
• SMILES: F[C@H]1[C@@H](NC(=O)C)[C@@H](F)C[C@@H](F)C1
• Title of publication: Unexpected triaxial preferences in some all-syn 1,3,5-trifluorocyclohexanes
• Authors of publication: O'Hagan, David; Yu, Cihang; Cormanich, Rodrigo A.; Slawin, Alexandra; Cordes, David Bradford; Piscelli, Bruno A.; Al-Maharik, Nawaf
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.161 ± 0.002 Å
• b: 4.8349 ± 0.0008 Å
• c: 9.983 ± 0.003 Å
• α: 90°
• β: 105.3 ± 0.03°
• γ: 90°
• Cell volume: 426.5 ± 0.18 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2287
• Residual factor for significantly intense reflections: 0.1848
• Weighted residual factors for significantly intense reflections: 0.4092
• Weighted residual factors for all reflections included in the refinement: 0.4428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.442
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No