Crystallography Open Database

Information card for entry 1503907

Preview

Coordinates	1503907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 O2
Calculated formula	C12 H16 O2
SMILES	C=C[C@](CC)([C@@H](c1ccccc1)O)O.C=C[C@@](CC)([C@H](c1ccccc1)O)O
Title of publication	Zn/InCl(3)-mediated pinacol cross-coupling reactions of aldehydes with alpha,beta-unsaturated ketones in aqueous media.
Authors of publication	Yang, Yong-Sheng; Shen, Zhi-Liang; Loh, Teck-Peng
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	10
Pages of publication	2213 - 2215
a	9.9349 ± 0.0004 Å
b	10.4509 ± 0.0005 Å
c	11.9511 ± 0.0005 Å
α	69.982 ± 0.002°
β	81.438 ± 0.002°
γ	88.119 ± 0.002°
Cell volume	1152.69 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0797
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1727
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	1503907.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503907.cif
39188	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503907 via cif-deposit CGI script.	1503907.cif