Information card for entry 1558640

Structure parameters

• Chemical name: Diphenyliodonium 2-oxo-5-(trifluoromethyl)-2H-pyridin-1-ide
• Formula: C18 H13 F3 I N O
• Calculated formula: C18 H13 F3 I N O
• SMILES: [I+](c1ccccc1)c1ccccc1.FC(F)(F)c1ccc([O-])nc1
• Title of publication: N- and O-Arylation of Pyridin-2-ones with Diaryliodonium Salts: Base-Dependent Orthogonal Selectivity under Metal-Free Conditions
• Authors of publication: Kuriyama, Masami; Hanazawa, Natsumi; Abe, Yusuke; Katagiri, Kotone; Ono, Shimpei; Yamamoto, Kosuke; Onomura, Osamu
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 6.0218 ± 0.0015 Å
• b: 15.569 ± 0.004 Å
• c: 17.415 ± 0.004 Å
• α: 90°
• β: 91.278 ± 0.005°
• γ: 90°
• Cell volume: 1632.3 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No