Crystallography Open Database

Information card for entry 4026569

Preview

Coordinates	4026569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 F3 N2 O8
Calculated formula	C27 H21 F3 N2 O8
SMILES	FC(F)(F)[C@H]1[C@@H]([C@]1(Cc1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1)COC(=O)c1ccc(N(=O)=O)cc1.FC(F)(F)[C@@H]1[C@H]([C@@]1(Cc1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1)COC(=O)c1ccc(N(=O)=O)cc1
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	9.6406 ± 0.0011 Å
b	12.0965 ± 0.0014 Å
c	12.8257 ± 0.0015 Å
α	69.462 ± 0.002°
β	74.343 ± 0.002°
γ	66.94 ± 0.002°
Cell volume	1273.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4026569.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026569.cif
39670	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026569 via cif-deposit CGI script.	4026569.cif