Crystallography Open Database

Information card for entry 4119060

4119059 << 4119060 >> 4119061

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Structure parameters

Formula	C76 H67 O14 P3 Ru
Calculated formula	C76 H67 O14 P3 Ru
Title of publication	Chiral-Anion-Dependent Inversion of Diastereo- and Enantioselectivity in Carbonyl Crotylation via Ruthenium-Catalyzed Butadiene Hydrohydroxyalkylation
Authors of publication	Emma L. McInturff; Eiji Yamaguchi; Michael J. Krische
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	20628 - 20631
a	25.919 ± 0.004 Å
b	11.0585 ± 0.0018 Å
c	26.886 ± 0.004 Å
α	90°
β	115.146 ± 0.012°
γ	90°
Cell volume	6976 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.1357
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.179
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119060.cif
178961	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/90.	4119060.cif
76634	2013-03-20	cif/ Adding structures of 4119060 via cif-deposit CGI script.	4119060.cif