Crystallography Open Database

Information card for entry 1543395

Preview

Coordinates	1543395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 F3 N O3
Calculated formula	C17 H20 F3 N O3
SMILES	FC(F)(F)CCC(OC(=O)C)c1c(C(=O)N2CCCC2)cccc1
Title of publication	Copper-Catalyzed Trifluoromethylation of Alkenes with Redox-Neutral Remote Amidation of Aldehydes.
Authors of publication	Cheng, Cungui; Liu, Shuiyou; Lu, Danyang; Zhu, Gangguo
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2852 - 2855
a	10.019 ± 0.003 Å
b	9.396 ± 0.002 Å
c	19.802 ± 0.005 Å
α	90 ± 0.013°
β	112.805 ± 0.016°
γ	90 ± 0.012°
Cell volume	1718.4 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1894
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.3276
Weighted residual factors for all reflections included in the refinement	0.3869
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
184963 (current)	2016-08-05	cif/ Updating files of 1543395 Original log message: Adding full bibliography for 1543395.cif.	1543395.cif
183321	2016-06-11	cif/ Adding structures of 1543395 via cif-deposit CGI script.	1543395.cif