Crystallography Open Database

Information card for entry 1554480

Preview

Coordinates	1554480.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(5-hydroxy-2,3-dimethyl-1-phenyl-1H-pyrazol-2-ium-4-yl)- 1,1-bis((trifluoromethyl)sulfonyl)ethan-1-ide
Formula	C15 H14 F6 N2 O5 S2
Calculated formula	C15 H14 F6 N2 O5 S2
SMILES	C(Cc1c(C)n(C)[n+](c1O)c1ccccc1)(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
Title of publication	Transition metal-free controlled synthesis of bis[(trifluoromethyl)sulfonyl]ethyl-decorated heterocycles
Authors of publication	Almendros, Pedro; Yanai, Hikaru; Hoshikawa, Shoki; Aragoncillo, Cristina; Lázaro-Milla, Carlos; Toledano-Pinedo, Mireia; Matsumoto, Takashi; Alcaide, Benito
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	21
Pages of publication	3163
a	27.2048 ± 0.0018 Å
b	18.3507 ± 0.0012 Å
c	12.2694 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6125.2 ± 0.7 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237261 (current)	2019-11-24	cif/ Adding structures of 1554473, 1554474, 1554475, 1554476, 1554477, 1554478, 1554479, 1554480 via cif-deposit CGI script.	1554480.cif