Crystallography Open Database

Information card for entry 4111272

Preview

Coordinates	4111272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 F4 O6 S2
Calculated formula	C20 H22 F4 O6 S2
SMILES	c1(ccc(cc1)C)S(=O)(=O)OC[C@@H](F)[C@@H]([C@H]([C@@H](COS(=O)(=O)c1ccc(cc1)C)F)F)F
Title of publication	Enantioselective Synthesis of an All-syn Four Vicinal Fluorine Motif
Authors of publication	Luke Hunter; David O'Hagan; Alexandra M. Z. Slawin
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16422 - 16423
a	24.886 ± 0.003 Å
b	5.6703 ± 0.0007 Å
c	7.9763 ± 0.0011 Å
α	90°
β	99.066 ± 0.007°
γ	90°
Cell volume	1111.5 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178883 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/12.	4111272.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111272.cif
60797	2012-06-18	cif/ Adding structures of 4111272 via cif-deposit CGI script.	4111272.cif