Crystallography Open Database

Information card for entry 1513553

Preview

Coordinates	1513553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 O4
Calculated formula	C12 H12 O4
SMILES	c12ccccc1C(C(=O)O2)CC(=O)OCC
Title of publication	A palladium-catalyzed regioselective hydroesterification of alkenylphenols to lactones with phenyl formate as CO source.
Authors of publication	Wang, Haining; Dong, Ben; Wang, Yang; Li, Jingfu; Shi, Yian
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	186 - 189
a	13.273 ± 0.01 Å
b	5.392 ± 0.004 Å
c	16.338 ± 0.012 Å
α	90°
β	112.857 ± 0.01°
γ	90°
Cell volume	1077.5 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513553.cif
104702	2014-03-11	cif/ Adding structures of 1513553 via cif-deposit CGI script.	1513553.cif