Information card for entry 7130899

Structure parameters

• Formula: C11 H19 F2 N O2
• Calculated formula: C11 H19 F2 N O2
• SMILES: F[C@H]1[C@@H](NC(=O)OC(C)(C)C)[C@@H](F)CCC1
• 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: 21.5717 ± 0.0006 Å
• b: 6.405 ± 0.0001 Å
• c: 18.7016 ± 0.0004 Å
• α: 90°
• β: 106.865 ± 0.003°
• γ: 90°
• Cell volume: 2472.81 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No