Crystallography Open Database

Information card for entry 4110027

Preview

Coordinates	4110027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 O5
Calculated formula	C24 H32 O5
SMILES	O([C@H]([C@@H]1[C@H](CC(C1)(C(=O)OC)C(=O)OC)C=C1CCCCC1)c1ccccc1)C.O([C@@H]([C@H]1[C@@H](CC(C1)(C(=O)OC)C(=O)OC)C=C1CCCCC1)c1ccccc1)C
Title of publication	Gold(I)-Catalyzed [2 + 2]-Cycloaddition of Allenenes
Authors of publication	Michael R. Luzung; Pablo Mauleón; F. Dean Toste
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12402 - 12403
a	7.597 ± 0.003 Å
b	10.378 ± 0.004 Å
c	15.152 ± 0.006 Å
α	99.237 ± 0.007°
β	98.206 ± 0.006°
γ	94.922 ± 0.006°
Cell volume	1159.8 ± 0.8 Å³
Cell temperature	100.2 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	0.1271
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.821
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4110027.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110027.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110027.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110027.cif