Crystallography Open Database

Information card for entry 4109936

Preview

Structure parameters

Formula	C27 H39 Br3 N2 Ni O4
Calculated formula	C27 H39 Br3 N2 Ni O4
SMILES	Brc1ccc(C[NH]2[C@@H]3CCCC[C@H]3[NH](Cc3ccc(Br)cc3)[Ni]32(OC(=CC(=[O]3)C)C)([OH]C)[OH]C)cc1.[Br-]
Title of publication	Scope and Mechanism of Enantioselective Michael Additions of 1,3-Dicarbonyl Compounds to Nitroalkenes Catalyzed by Nickel(II)-Diamine Complexes
Authors of publication	David A. Evans; Shizue Mito; Daniel Seidel
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11583 - 11592
a	7.706 ± 0.005 Å
b	19.351 ± 0.012 Å
c	10.746 ± 0.007 Å
α	90°
β	102.946 ± 0.01°
γ	90°
Cell volume	1561.7 ± 1.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109936.cif
178845	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109936.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109936.cif
58715	2012-05-30	cif/ Adding structures of 4109936 via cif-deposit CGI script.	4109936.cif