Information card for entry 1570159

Structure parameters

• Chemical name: tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanoate
• Formula: C20 H22 F2 O4
• Calculated formula: C20 H22 F2 O4
• Title of publication: Expanding the chemical space of enol silyl ethers: catalytic dicarbofunctionalization enabled by iron catalysis.
• Authors of publication: Sar, Dinabandhu; Yin, Shuai; Grygus, Jacob; Rentería-Gómez, Ángel; Garcia, Melanie; Gutierrez, Osvaldo
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 45
• Pages of publication: 13007 - 13013
• a: 7.4592 ± 0.0006 Å
• b: 11.1811 ± 0.0009 Å
• c: 12.5405 ± 0.001 Å
• α: 67.082 ± 0.003°
• β: 73.561 ± 0.003°
• γ: 80.326 ± 0.004°
• Cell volume: 921.98 ± 0.13 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.037
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No