Information card for entry 4032832

Structure parameters

• Formula: C21 H20 F3 I O4 S
• Calculated formula: C21 H20 F3 I O4 S
• SMILES: [I+](c1ccc2ccccc2c1C(O)C(C)C)c1ccccc1.C(S(=O)(=O)[O-])(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: 9.9729 ± 0.0005 Å
• b: 10.6715 ± 0.0005 Å
• c: 12.206 ± 0.0006 Å
• α: 102.541 ± 0.001°
• β: 111.255 ± 0.001°
• γ: 108.094 ± 0.001°
• Cell volume: 1068.12 ± 0.09 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: 0.0189
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No