Crystallography Open Database

Information card for entry 1503350

Preview

Coordinates	1503350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 O3
Calculated formula	C18 H16 O3
SMILES	O=C1Oc2c(C(O)/C1=C(C)\c1ccc(cc1)C)cccc2
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	9.0692 ± 0.0011 Å
b	9.1358 ± 0.0012 Å
c	10.1628 ± 0.0013 Å
α	96.846 ± 0.002°
β	114.132 ± 0.002°
γ	100.193 ± 0.002°
Cell volume	738.92 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	1503350.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503350.cif
37225	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503350 via cif-deposit CGI script.	1503350.cif