Information card for entry 1556846

Structure parameters

• Formula: C11 H13 F9 O2
• Calculated formula: C11 H13 F9 O2
• SMILES: FC(F)([C@H](O)CC(=O)C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)F
• Title of publication: Development of copper-catalyzed enantioselective decarboxylative aldolization for the preparation of perfluorinated 1,3,5-triols featuring supramolecular recognition properties.
• Authors of publication: Sperandio, Céline; Rodriguez, Jean; Quintard, Adrien
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1629 - 1635
• a: 5.6044 ± 0.0001 Å
• b: 9.5819 ± 0.0002 Å
• c: 26.472 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1421.57 ± 0.05 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No