Crystallography Open Database

Information card for entry 4107536

Preview

Coordinates	4107536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 O3
Calculated formula	C14 H18 O3
SMILES	O=C(O[C@@H]1CCCC[C@@]1(O)c1ccccc1)C.O=C(O[C@H]1CCCC[C@]1(O)c1ccccc1)C
Title of publication	Palladium-Catalyzed Olefin Dioxygenation
Authors of publication	Yang Li; Datong Song; Vy M. Dong
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2962 - 2964
a	13.735 ± 0.003 Å
b	5.6069 ± 0.0011 Å
c	16.015 ± 0.003 Å
α	90°
β	93.98 ± 0.03°
γ	90°
Cell volume	1230.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1159
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1778
Weighted residual factors for all reflections included in the refinement	0.2172
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178821 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75.	4107536.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107536.cif
55222	2012-05-04	cif/ Adding structures of 4107536 via cif-deposit CGI script.	4107536.cif