Crystallography Open Database

Information card for entry 1543219

Preview

Coordinates	1543219.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro [3-(6-methoxy-3-(isopropylsulfonyl)quinoxalin-2-yl) propylidene]ruthenium(II)
Formula	C36 H44 Cl2 N4 O2 Ru
Calculated formula	C36 H44 Cl2 N4 O2 Ru
SMILES	[Ru]1(Cl)(Cl)(=C2N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[n]2c(c(OC(C)C)nc3cc(OC)ccc23)CCC=1
Title of publication	The Discovery of Quinoxaline-Based Metathesis Catalysts from Synthesis of Grazoprevir (MK-5172).
Authors of publication	Williams, Michael J.; Kong, Jongrock; Chung, Cheol K.; Brunskill, Andrew; Campeau, Louis-Charles; McLaughlin, Mark
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	1952 - 1955
a	11.9275 ± 0.0008 Å
b	15.7557 ± 0.001 Å
c	18.3669 ± 0.0012 Å
α	90°
β	97.6486 ± 0.0017°
γ	90°
Cell volume	3420.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0534
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
185001 (current)	2016-08-05	cif/ Updating files of 1543219 Original log message: Adding full bibliography for 1543219.cif.	1543219.cif
182412	2016-04-30	cif/ Adding structures of 1543219 via cif-deposit CGI script.	1543219.cif