Crystallography Open Database

Information card for entry 7153188

Preview

Coordinates	7153188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 O6
Calculated formula	C33 H30 O6
SMILES	O(C(=O)c1c(c(c(c(c1c1ccccc1)c1ccccc1)C(=O)OCC)c1ccccc1)C(=O)OCC)CC
Title of publication	Efficient and regioselective nickel-catalyzed [2 + 2 + 2] cyclotrimerization of ynoates and related alkynes.
Authors of publication	Rodrigo, Sanjeewa K.; Powell, Israel V.; Coleman, Michael G.; Krause, Jeanette A.; Guan, Hairong
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	44
Pages of publication	7653 - 7657
a	11.6106 ± 0.0002 Å
b	12.5495 ± 0.0002 Å
c	18.7424 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2730.9 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180317 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/31.	7153188.cif
90726	2013-11-18	cif/ Adding structures of 7153188, 7153189 via cif-deposit CGI script.	7153188.cif