Crystallography Open Database

Information card for entry 4114175

Preview

Coordinates	4114175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 O2
Calculated formula	C24 H18 O2
SMILES	O=C([C@H](O)C(=C\C#Cc1ccccc1)\c1ccccc1)c1ccccc1
Title of publication	First Catalytic Reductive Coupling of 1,3-Diynes to Carbonyl Partners: A New Regio- and Enantioselective C-C Bond Forming Hydrogenation
Authors of publication	Ryan R. Huddleston; Hye-Young Jang; Michael J. Krische
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11488 - 11489
a	5.7781 ± 0.0002 Å
b	15.209 ± 0.0004 Å
c	20.4982 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1801.36 ± 0.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1221
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
178912 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41.	4114175.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114175.cif
67458	2012-09-26	cif/ Adding structures of 4114175 via cif-deposit CGI script.	4114175.cif