Crystallography Open Database

Information card for entry 4109294

Preview

Coordinates	4109294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 O4 S
Calculated formula	C13 H16 O4 S
SMILES	S1(=O)(=O)CCC(c2c1ccc(OC)c2)C(=O)CC
Title of publication	Rearrangement of Alkynyl Sulfoxides Catalyzed by Gold(I) Complexes
Authors of publication	Nathan D. Shapiro; F. Dean Toste
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4160 - 4161
a	10.106 ± 0.002 Å
b	10.866 ± 0.002 Å
c	13.975 ± 0.003 Å
α	68.662 ± 0.003°
β	71.425 ± 0.003°
γ	64.519 ± 0.003°
Cell volume	1266.2 ± 0.4 Å³
Cell temperature	163.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for all reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.0494
Goodness-of-fit parameter for all reflections included in the refinement	1.653
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109294.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109294.cif
58059	2012-05-24	cif/ Adding structures of 4109294 via cif-deposit CGI script.	4109294.cif