Crystallography Open Database

Information card for entry 4026568

Preview

Coordinates	4026568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F3 O3 S
Calculated formula	C17 H13 F3 O3 S
SMILES	S(=O)(=O)([C@H]1[C@@H]([C@H]1C(=O)c1ccccc1)C(F)(F)F)c1ccccc1.S(=O)(=O)([C@@H]1[C@H]([C@@H]1C(=O)c1ccccc1)C(F)(F)F)c1ccccc1
Title of publication	β-(Trifluoromethyl)vinyl Sulfonium Salts: Preparation and Reactions with Active Methylene and Methenyl Compounds
Authors of publication	Hao Lin; Qilong Shen; Long Lu
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7359 - 7369
a	5.5102 ± 0.0012 Å
b	21.666 ± 0.005 Å
c	13.819 ± 0.003 Å
α	90°
β	93.434 ± 0.003°
γ	90°
Cell volume	1646.8 ± 0.6 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178444 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026568.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026568.cif
39669	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026568 via cif-deposit CGI script.	4026568.cif