Crystallography Open Database

Information card for entry 4030748

Preview

Coordinates	4030748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 F3 N O2 S2
Calculated formula	C11 H8 F3 N O2 S2
SMILES	S(S(=O)(=O)c1cccc2cc(cnc12)C)C(F)(F)F
Title of publication	Structure-reactivity relationship of trifluoromethanesulfenates: discovery of an electrophilic trifluoromethylthiolating reagent.
Authors of publication	Shao, Xinxin; Xu, Chunfa; Lu, Long; Shen, Qilong
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	6
Pages of publication	3012 - 3021
a	13.839 ± 0.006 Å
b	11.892 ± 0.005 Å
c	7.497 ± 0.003 Å
α	90°
β	99.943 ± 0.007°
γ	90°
Cell volume	1215.3 ± 0.9 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 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	0.1069
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	0.926
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
178486 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030748.cif
134831	2015-04-04	cif/ Updating files of 4030748 Original log message: Adding full bibliography for 4030748.cif.	4030748.cif
132695	2015-03-04	cif/ Adding structures of 4030748 via cif-deposit CGI script.	4030748.cif