Information card for entry 7158681

Structure parameters

• Chemical name: ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(perfluorophenyl)propanoate
• Formula: C17 H12 F6 O3
• Calculated formula: C17 H12 F6 O3
• SMILES: Fc1c([C@H](C(=O)OCC)[C@H](c2ccc(F)cc2)O)c(F)c(F)c(F)c1F.Fc1c([C@@H](C(=O)OCC)[C@@H](c2ccc(F)cc2)O)c(F)c(F)c(F)c1F
• 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: 5.8206 ± 0.0003 Å
• b: 17.0082 ± 0.0009 Å
• c: 18.1536 ± 0.001 Å
• α: 63.134 ± 0.005°
• β: 87.435 ± 0.004°
• γ: 88.496 ± 0.004°
• Cell volume: 1601.55 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No