Crystallography Open Database

Information card for entry 4110137

Preview

Coordinates	4110137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 O8.5
Calculated formula	C22 H24 O8.25
SMILES	O(C)C(=O)C1(CC2=C(C=CC3=C(C=C2)CC(C(=O)OC)(C(=O)OC)C3)C1)C(=O)OC.O
Title of publication	Nickel(0)-Catalyzed [2 + 2 + 2 + 2] Cycloadditions of Terminal Diynes for the Synthesis of Substituted Cyclooctatetraenes
Authors of publication	Paul A. Wender; Justin P. Christy
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	13402 - 13403
a	11.108 ± 0.002 Å
b	13.109 ± 0.002 Å
c	15.107 ± 0.003 Å
α	89.981 ± 0.002°
β	109.888 ± 0.002°
γ	95.894 ± 0.002°
Cell volume	2056.3 ± 0.6 Å³
Cell temperature	128 K
Ambient diffraction temperature	128 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	0.0719
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178872 (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 4/11/01.	4110137.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110137.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.	4110137.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	4110137.cif