Crystallography Open Database

Information card for entry 1558640

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558640.cif
254449	2020-07-22	cif/ Adding structures of 1558638, 1558639, 1558640 via cif-deposit CGI script.	1558640.cif