Information card for entry 7154825

Structure parameters

• Formula: C8 H12 F4 O
• Calculated formula: C8 H12 F4 O
• SMILES: F[C@H]1C([C@@H](F)[C@@H](F)C[C@H]1F)(C)CO
• Title of publication: Multicomponent reactions of methyl substituted all-cis tetrafluorocyclohexane aldehydes.
• Authors of publication: Bykova, Tetiana; Al-Maharik, Nawaf; Slawin, Alexandra M. Z.; O'Hagan, David
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1117 - 1123
• a: 6.192 ± 0.005 Å
• b: 13.935 ± 0.009 Å
• c: 10.252 ± 0.008 Å
• α: 90°
• β: 106.98 ± 0.02°
• γ: 90°
• Cell volume: 846 ± 1.1 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No