Information card for entry 7158680

Structure parameters

• Chemical name: 4-ethoxy-6-(4-fluorophenyl)-2,2-bis(perfluorophenyl)-2<i>H</i>-1,3λ^3^,2λ^4^-dioxaborinine
• Formula: C23 H10 B F11 O3
• Calculated formula: C23 H10 B F11 O3
• SMILES: C1(=CC(=[O][B](c2c(c(c(c(c2F)F)F)F)F)(c2c(c(c(c(c2F)F)F)F)F)O1)OCC)c1ccc(cc1)F
• 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: 9.1068 ± 0.0003 Å
• b: 13.2125 ± 0.0004 Å
• c: 18.2143 ± 0.0007 Å
• α: 90°
• β: 93.148 ± 0.003°
• γ: 90°
• Cell volume: 2188.3 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No