Information card for entry 4134900

Structure parameters

• Formula: C16 H17 F6 I O2
• Calculated formula: C16 H17 F6 I O2
• SMILES: c12c(cccc1)C(C(F)(F)F)(C(F)(F)F)O[I]2/C(=C(\C)OC)C(C)C
• Title of publication: Stereoselective Access to Highly Substituted Vinyl Ethers via <i>trans</i>-Difunctionalization of Alkynes with Alcohols and Iodine(III) Electrophile.
• Authors of publication: Ding, Wei; Chai, Jinkui; Wang, Chen; Wu, Junliang; Yoshikai, Naohiko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 19
• Pages of publication: 8619 - 8624
• a: 11.0535 ± 0.0008 Å
• b: 13.1232 ± 0.0008 Å
• c: 12.7009 ± 0.0009 Å
• α: 90°
• β: 108.368 ± 0.002°
• γ: 90°
• Cell volume: 1748.5 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.298
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No