Crystallography Open Database

Information card for entry 1546293

Preview

Coordinates	1546293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 Cl2 N2 Ni O P2
Calculated formula	C20 H34 Cl2 N2 Ni O P2
SMILES	[Ni]1([P@](C(C)(C)C)(C)c2nc3c(nc2[P@@]1(C(C)(C)C)C)cccc3)(Cl)Cl.OCC
Title of publication	Enantioselective Nickel-Catalyzed Mizoroki‒Heck Cyclizations To Generate Quaternary Stereocenters
Authors of publication	Desrosiers, Jean-Nicolas; Wen, Jialin; Tcyrulnikov, Sergei; Biswas, Soumik; Qu, Bo; Hie, Liana; Kurouski, Dmitry; Wu, Ling; Grinberg, Nelu; Haddad, Nizar; Busacca, Carl A.; Yee, Nathan K.; Song, Jinhua J.; Garg, Neil K.; Zhang, Xumu; Kozlowski, Marisa C.; Senanayake, Chris H.
Journal of publication	Organic Letters
Year of publication	2017
a	8.1504 ± 0.0004 Å
b	14.5588 ± 0.0006 Å
c	10.2533 ± 0.0005 Å
α	90°
β	101.286 ± 0.003°
γ	90°
Cell volume	1193.13 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0207
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0486
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197744 (current)	2017-06-13	cif/ Adding structures of 1546293 via cif-deposit CGI script.	1546293.cif