Crystallography Open Database

Information card for entry 4102779

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Coordinates	4102779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H102 Cl4 Cu2 O4 P4
Calculated formula	C106 H74 Cl4 Cu2 O4 P4
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	18.9573 ± 0.0008 Å
b	18.9573 ± 0.0008 Å
c	25.392 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	7902.8 ± 0.5 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	6
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for all reflections included in the refinement	0.0856
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

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