Information card for entry 7153821

Structure parameters

• Formula: C22 H19 I O4 S
• Calculated formula: C22 H19 I O4 S
• SMILES: [I+](c1ccccc1OC)C#Cc1ccccc1.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Improving alkynyl(aryl)iodonium salts: 2-anisyl as a superior aryl group.
• Authors of publication: Hamnett, David J.; Moran, Wesley J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 4156 - 4162
• a: 8.3045 ± 0.0003 Å
• b: 10.2673 ± 0.0004 Å
• c: 12.5079 ± 0.0005 Å
• α: 86.717 ± 0.001°
• β: 86.377 ± 0.001°
• γ: 82.051 ± 0.001°
• Cell volume: 1052.85 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No