Information card for entry 7130900

Structure parameters

• Formula: C11 H18 F3 N O2
• Calculated formula: C11 H18 F3 N O2
• SMILES: F[C@H]1[C@@H](NC(=O)OC(C)(C)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: 6.2763 ± 0.0004 Å
• b: 9.5541 ± 0.0004 Å
• c: 21.1552 ± 0.001 Å
• α: 95.696 ± 0.004°
• β: 96.546 ± 0.005°
• γ: 98.362 ± 0.005°
• Cell volume: 1238.2 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No