Crystallography Open Database

Information card for entry 4102781

Preview

Coordinates	4102781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H60 Cl6 Cu2 O4 P4
Calculated formula	C76 H60 Cl6 Cu2 O4 P4
SMILES	[Cu]12([Cl][Cu]3([Cl]1)[P](c1c(c(OC)c(Cl)cc1)c1c([P]3(c3ccccc3)c3ccccc3)ccc(Cl)c1OC)(c1ccccc1)c1ccccc1)[P](c1c(c(OC)c(Cl)cc1)c1c([P]2(c2ccccc2)c2ccccc2)ccc(Cl)c1OC)(c1ccccc1)c1ccccc1
Title of publication	Copper-Catalyzed Enantioselective Propargylic Amination of Propargylic Esters with Amines: Copper-Allenylidene Complexes as Key Intermediates
Authors of publication	Gaku Hattori; Ken Sakata; Hiroshi Matsuzawa; Yoshiaki Tanabe; Yoshihiro Miyake; Yoshiaki Nishibayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10592 - 10608
a	11.3495 ± 0.0005 Å
b	11.5304 ± 0.0004 Å
c	13.7315 ± 0.0006 Å
α	93.9917 ± 0.0013°
β	91.1022 ± 0.0015°
γ	103.075 ± 0.0013°
Cell volume	1745 ± 0.12 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71075 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.	4102781.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102781.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102781.cif
25698	2011-09-13	../uploads/cif-deposit/cod/cif Adding structures of 4102781 via cif-deposit CGI script.	4102781.cif