Crystallography Open Database

Information card for entry 1513540

Preview

Coordinates	1513540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 F3 N O3 S
Calculated formula	C14 H16 F3 N O3 S
SMILES	S(=O)(=O)(OCCCC(CC(F)(F)F)C#N)c1ccc(cc1)C
Title of publication	Copper-catalyzed intermolecular cyanotrifluoromethylation of alkenes.
Authors of publication	He, Yu-Tao; Li, Lian-Hua; Yang, Yan-Fang; Zhou, Zhao-Zhao; Hua, Hui-Liang; Liu, Xue-Yuan; Liang, Yong-Min
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	270 - 273
a	5.7301 ± 0.0005 Å
b	10.3183 ± 0.0014 Å
c	13.7835 ± 0.0017 Å
α	79.233 ± 0.011°
β	87.668 ± 0.008°
γ	88.785 ± 0.009°
Cell volume	799.86 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1513540.html