Crystallography Open Database

Information card for entry 4109895

Preview

Coordinates	4109895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 O3 S
Calculated formula	C14 H18 O3 S
SMILES	S(=O)(=O)(C1=CCCC[C@H](O)[C@H]1C)c1ccccc1
Title of publication	Conversion of Cyclic Vinyl Sulfones to Transposed Vinyl Phosphonates
Authors of publication	Mohammad N. Noshi; Ahmad El-Awa; Eduardo Torres; Philip L. Fuchs
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11242 - 11247
a	7.9203 ± 0.0002 Å
b	12.4358 ± 0.0006 Å
c	13.6015 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1339.68 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
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.	4109895.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109895.cif
58673	2012-05-29	cif/ Adding structures of 4109895 via cif-deposit CGI script.	4109895.cif