Information card for entry 7158682

Structure parameters

• Chemical name: ethyl(2S,3S)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-2-(2,4,6-trifluorophenyl)propanoate
• Formula: C18 H16 F4 O3
• Calculated formula: C18 H16 F4 O3
• SMILES: Fc1c([C@](C(=O)OCC)([C@@H](O)c2ccc(F)cc2)C)c(F)cc(F)c1.Fc1c([C@@](C(=O)OCC)([C@H](O)c2ccc(F)cc2)C)c(F)cc(F)c1
• Title of publication: Borane promoted aryl transfer reaction for the synthesis of α-aryl functionalised β-hydroxy and β-keto esters
• Authors of publication: Kaehler, Tanja; Lorenz, Jonas; Ould, Darren; Engl, Dorothea; Santi, Micol; Gierlichs, Lukas; Wirth, Thomas; Melen, Rebecca
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.0494 ± 0.0007 Å
• b: 9.9716 ± 0.0007 Å
• c: 11.4118 ± 0.0007 Å
• α: 113.593 ± 0.006°
• β: 103.792 ± 0.007°
• γ: 90.918 ± 0.007°
• Cell volume: 808.79 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No