Crystallography Open Database

Information card for entry 4121144

Preview

Coordinates	4121144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H60 Cl4 O5 P2 Ru
Calculated formula	C52 H60 Cl4 O5 P2 Ru
SMILES	c1(ccccc1)[P]1(c2ccccc2)CCC[P](c2ccccc2)(c2ccccc2)[Ru]21([O]=C(C13CC4CC(C1)CC(C4)C3)O2)(C#[O])OC(=O)C12CC3CC(C1)CC(C2)C3.C(Cl)Cl.C(Cl)Cl
Title of publication	Ruthenium-Catalyzed Hydrohydroxyalkylation of Acrylates with Diols and α-Hydroxycarbonyl Compounds To Form Spiro- and α-Methylene-γ-butyrolactones
Authors of publication	Emma L. McInturff; Jeffrey Mowat; Andrew R. Waldeck; Michael J. Krische
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17230 - 17235
a	11.3017 ± 0.0003 Å
b	14.8706 ± 0.0004 Å
c	15.7363 ± 0.0004 Å
α	71.049 ± 0.001°
β	86.794 ± 0.001°
γ	81.222 ± 0.001°
Cell volume	2471.98 ± 0.11 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.206
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
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121144.cif
107319	2014-03-18	cif/ Adding structures of 4121144 via cif-deposit CGI script.	4121144.cif