Crystallography Open Database

Information card for entry 4102782

Preview

Coordinates	4102782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H64 Cl2 Cu2 P4
Calculated formula	C88 H64 Cl2 Cu2 P4
SMILES	c12c(c3ccccc3cc2)c2c([P](c3ccccc3)([Cu]3([P]1(c1ccccc1)c1ccccc1)[Cl][Cu]1([P](c4c(c5ccccc5cc4)c4c([P]1(c1ccccc1)c1ccccc1)ccc1c4cccc1)(c1ccccc1)c1ccccc1)[Cl]3)c1ccccc1)ccc1c2cccc1
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	13.8976 ± 0.0004 Å
b	13.8976 ± 0.0004 Å
c	35.5493 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	6866.1 ± 0.4 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for all reflections included in the refinement	0.129
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.	4102782.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102782.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102782.cif
25699	2011-09-13	../uploads/cif-deposit/cod/cif Adding structures of 4102782 via cif-deposit CGI script.	4102782.cif