Information card for entry 4038535

Structure parameters

• Formula: C20 H14 F3 I O3 S
• Calculated formula: C20 H14 F3 I O3 S
• SMILES: [I+]1c2ccccc2C(c2c1cccc2)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: One-Pot Synthesis and Conformational Analysis of 6-Membered Cyclic Iodonium Salts.
• Authors of publication: Caspers, Lucien; Spils, Julian; Damrath, Mattis; Lork, Enno; Nachtsheim, Boris Johannes
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 13.6314 ± 0.0004 Å
• b: 19.2653 ± 0.0005 Å
• c: 14.8884 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3909.89 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No