Crystallography Open Database

Information card for entry 1503352

Preview

Coordinates	1503352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 O4
Calculated formula	C18 H14 O4
SMILES	O=C(Oc1ccccc1C=O)C1=C(c2c([C@H]1O)cccc2)C
Title of publication	Control of chemoselectivity by counteranions of cationic palladium complexes: a convenient enantioselective synthesis of dihydrocoumarins.
Authors of publication	Han, Xiuling; Lu, Xiyan
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	1
Pages of publication	108 - 111
a	7.7658 ± 0.0013 Å
b	13.523 ± 0.002 Å
c	13.641 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1432.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0629
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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.	1503352.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503352.cif
37227	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503352 via cif-deposit CGI script.	1503352.cif