Information card for entry 4032831

Structure parameters

• Formula: C19 H16 F3 I O4 S
• Calculated formula: C19 H16 F3 I O4 S
• SMILES: [I+](c1ccc2ccccc2c1C(O)C)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Electrophilic Cyclization of Phenylalkynediols to Naphthyl(aryl)iodonium Triflates with Chelating Hydroxyls: Preparation and X-ray Analyses.
• Authors of publication: Hinkle, Robert J.; Bredenkamp, Sarah E.; Pike, Robert D.; Cheon, Seong Ik
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 22
• Pages of publication: 11781 - 11786
• a: 9.9635 ± 0.0004 Å
• b: 10.1328 ± 0.0004 Å
• c: 11.7246 ± 0.0004 Å
• α: 91.875 ± 0.001°
• β: 111.958 ± 0.001°
• γ: 112.635 ± 0.001°
• Cell volume: 991.46 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0149
• Residual factor for significantly intense reflections: 0.0147
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No