Crystallography Open Database

Information card for entry 4108185

Preview

Coordinates	4108185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H74 Cl8 Ru2 S2
Calculated formula	C65 H74 Cl8 Ru2 S2
SMILES	[Ru]123456([Ru]789%10(Cl)([S]1[C@H](CC)c1cc(cc(c1)c1ccccc1)c1ccccc1)([S]2[C@H](CC)c1cc(cc(c1)c1ccccc1)c1ccccc1)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)C)(Cl)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.ClCCl.ClCCl.ClCCl
Title of publication	Ruthenium-Catalyzed Enantioselective Carbon-Carbon Bond Forming Reaction via Allenylidene-Ene Process: Synthetic Approach to Chiral Heterocycles Such As Chromane, Thiochromane, and 1,2,3,4-Tetrahydroquinoline Derivatives
Authors of publication	Koji Fukamizu; Yoshihiro Miyake; Yoshiaki Nishibayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10498 - 10499
a	11.2974 ± 0.0007 Å
b	11.7303 ± 0.0008 Å
c	12.8223 ± 0.0006 Å
α	103.283 ± 0.004°
β	97.9031 ± 0.0011°
γ	98.387 ± 0.0016°
Cell volume	1610.08 ± 0.17 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71069 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.	4108185.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108185.cif
56521	2012-05-11	cif/ Adding structures of 4108185 via cif-deposit CGI script.	4108185.cif