Information card for entry 1542950

Structure parameters

• Formula: C22 H22 F6 I N3 O8 S2
• Calculated formula: C22 H22 F6 I N3 O8 S2
• SMILES: [I]([n]1ccccc1OC)([n]1ccccc1OC)c1ccccc1.N#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Access to Diverse Oxygen Heterocycles via Oxidative Rearrangement of Benzylic Tertiary Alcohols.
• Authors of publication: Kelley, Brandon T.; Walters, Jennifer C.; Wengryniuk, Sarah E.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1896 - 1899
• a: 11.2415 ± 0.0007 Å
• b: 12.0721 ± 0.0007 Å
• c: 12.4456 ± 0.0007 Å
• α: 71.657 ± 0.001°
• β: 70.424 ± 0.001°
• γ: 72.905 ± 0.001°
• Cell volume: 1476.55 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No