Crystallography Open Database

Information card for entry 1514716

Preview

Coordinates	1514716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 F3 N2 O4 S
Calculated formula	C13 H13 F3 N2 O4 S
SMILES	n1(c([n+](cc1)C)C(=O)c1ccccc1)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	N-Heterocyclic carbene (NHC) catalyzed chemoselective acylation of alcohols in the presence of amines with various acylating reagents
Authors of publication	Samanta, Ramesh C.; De Sarkar, Suman; Fröhlich, Roland; Grimme, Stefan; Studer, Armido
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	5
Pages of publication	2177
a	6.2339 ± 0.0001 Å
b	8.9683 ± 0.0002 Å
c	14.0067 ± 0.0003 Å
α	81.624 ± 0.002°
β	89.228 ± 0.002°
γ	75.671 ± 0.001°
Cell volume	750.42 ± 0.03 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0479
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	1.54178 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.	1514716.cif
110234	2014-04-18	cif/ Adding structures of 1514716, 1514717 via cif-deposit CGI script.	1514716.cif