Crystallography Open Database

Information card for entry 4109896

Preview

Coordinates	4109896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 O5 P S
Calculated formula	C16 H23 O5 P S
SMILES	S(=O)(=O)([C@@H]1[C@@H]2[P@@](=O)(O[C@H]([C@H]1C)CCC2)OCC)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	9.9976 ± 0.0006 Å
b	8.4008 ± 0.0003 Å
c	10.7974 ± 0.0006 Å
α	90°
β	108.986 ± 0.003°
γ	90°
Cell volume	857.52 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	4109896.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109896.cif
58674	2012-05-29	cif/ Adding structures of 4109896 via cif-deposit CGI script.	4109896.cif