Information card for entry 7158683

Structure parameters

• Chemical name: (Z)-2-(perfluorophenyl)-1-(o-tolyl)prop-1-en-1-yl 2-methylbenzoate
• Formula: C24 H17 F5 O2
• Calculated formula: C24 H17 F5 O2
• 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: 7.8551 ± 0.0004 Å
• b: 7.9171 ± 0.0004 Å
• c: 17.1195 ± 0.0013 Å
• α: 101.373 ± 0.006°
• β: 99.385 ± 0.005°
• γ: 101.484 ± 0.005°
• Cell volume: 999.91 ± 0.11 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: 0.1181
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2336
• Weighted residual factors for all reflections included in the refinement: 0.2558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No