Information card for entry 4028397

Structure parameters

• Chemical name: 1-Fluoro-3,3-dimethyl-1,3-dihydro-1λ^3^-benzo[<i>d</i>][1,2]iodoxole
• Formula: C9 H10 F I O
• Calculated formula: C9 H10 F I O
• SMILES: [I]1(F)OC(c2c1cccc2)(C)C
• Title of publication: One-Pot Synthesis of Hypervalent Iodine Reagents for Electrophilic Trifluoromethylation
• Authors of publication: Václav Matoušek; Ewa Pietrasiak; Rino Schwenk; Antonio Togni
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6763 - 6768
• a: 7.9645 ± 0.0005 Å
• b: 10.1854 ± 0.0007 Å
• c: 11.7036 ± 0.0008 Å
• α: 83.261 ± 0.001°
• β: 79.546 ± 0.001°
• γ: 78.393 ± 0.001°
• Cell volume: 911.34 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0341
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No