Crystallography Open Database

Information card for entry 1517177

Preview

Coordinates	1517177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 F3 N4 O3 S
Calculated formula	C21 H19 F3 N4 O3 S
SMILES	S(=O)(=O)(N1CC(=C(N=N#N)\c2ccccc2)\C(C1=O)(C)CC(F)(F)F)c1ccc(cc1)C
Title of publication	Copper-catalyzed three-component cyanotrifluoromethylation/azidotrifluoromethylation and carbocyclization of 1,6-enynes.
Authors of publication	He, Yu-Tao; Li, Lian-Hua; Zhou, Zhao-Zhao; Hua, Hui-Liang; Qiu, Yi-Feng; Liu, Xue-Yuan; Liang, Yong-Min
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	15
Pages of publication	3896 - 3899
a	16.421 ± 0.002 Å
b	8.6118 ± 0.0012 Å
c	16.299 ± 0.002 Å
α	90°
β	104.901 ± 0.015°
γ	90°
Cell volume	2227.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2052
Residual factor for significantly intense reflections	0.1296
Weighted residual factors for significantly intense reflections	0.3403
Weighted residual factors for all reflections included in the refinement	0.4317
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517177.cif
121349	2014-08-05	cif/ Updating files of 1517176, 1517177 Original log message: Adding full bibliography for 1517176--1517177.cif.	1517177.cif
120509	2014-07-17	cif/ Adding structures of 1517177 via cif-deposit CGI script.	1517177.cif