Information card for entry 7155666

Structure parameters

• Formula: C11 H11 F9 O4
• Calculated formula: C11 H11 F9 O4
• SMILES: FC(F)(F)[C@@]1(OC(=O)C)C[C@](O)(O[C@@](C1)(C)C(F)(F)F)C(F)(F)F
• Title of publication: Base-catalyzed Diastereoselective Trimerization of Trifluoroacetone
• Authors of publication: Silvestri, Anthony Paul; Dawson, Philip Edward
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.2625 ± 0.0004 Å
• b: 9.6405 ± 0.0004 Å
• c: 17.8895 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1424.98 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0352
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No