Information card for entry 1570161

Structure parameters

• Chemical name: DS-393
• Formula: C16 H16 F2 O3
• Calculated formula: C16 H16 F2 O3
• SMILES: FC(F)(CC(O)c1ccc(Oc2ccccc2)cc1)CO
• 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: 31.826 ± 0.003 Å
• b: 5.2173 ± 0.0004 Å
• c: 8.1338 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1350.6 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No