Crystallography Open Database

Information card for entry 7111518

Preview

Coordinates	7111518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H56 O2
Calculated formula	C34 H56 O2
SMILES	O=C1C(=C([C@]2([C@@]1([C@@]1(C(=O)C(=C([C@]21CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC.O=C1C(=C([C@@]2([C@]1([C@]1(C(=O)C(=C([C@@]21CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC
Title of publication	CuCl-mediated tandem CO insertion and annulation of 1,4-dilithio-1,3-dienes: formation of multiply substituted cyclopentadienones and/or their head-to-head dimers
Authors of publication	Luo, Qian; Wang, Chao; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Chemical Communications
Year of publication	2008
Journal issue	13
Pages of publication	1593 - 1595
a	19.655 ± 0.004 Å
b	20.326 ± 0.004 Å
c	16.036 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6407 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.128
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
180229 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111518.cif
96585	2014-01-29	cif/ Adding structures of 7111518, 7111519 via cif-deposit CGI script.	7111518.cif