Information card for entry 7158684

Structure parameters

• Chemical name: ethyl (2S,3R)-3-hydroxy-2-methyl-2-(perfluorophenyl)-3-(4-(trifluoromethyl)phenyl)propanoate
• Formula: C19 H14 F8 O3
• Calculated formula: C19 H14 F8 O3
• 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: 9.452 ± 0.0005 Å
• b: 10.4243 ± 0.0009 Å
• c: 10.936 ± 0.0007 Å
• α: 71.015 ± 0.007°
• β: 74.269 ± 0.005°
• γ: 66.462 ± 0.007°
• Cell volume: 921.66 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No