Crystallography Open Database

Information card for entry 4116161

Preview

Coordinates	4116161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H40 Cl2 Cu F12 N2 O6 Sb2
Calculated formula	C25 H42 Cl2 Cu F12 N2 O6 Sb2
SMILES	[Sb](F)(F)(F)(F)([F-])F.[Cu]12([O]=C(C(C(=[O]2)OC)=CC)OC)[N]2=C(OC[C@@H]2C(C)(C)C)C(C)(C2OC[C@@H](=[N]12)C(C)(C)C)C.[F-][Sb](F)(F)(F)(F)F.ClCCl
Title of publication	Enantioselective Lewis Acid Catalyzed Michael Reactions of Alkylidene Malonates. Catalysis by C2-Symmetric Bis(oxazoline) Copper(II) Complexes in the Synthesis of Chiral, Differentiated Glutarate Esters
Authors of publication	David A. Evans; Tomislav Rovis; Marisa C. Kozlowski; C. Wade Downey; Jason S. Tedrow
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	9134 - 9142
a	13.8276 ± 0.0007 Å
b	10.7023 ± 0.0005 Å
c	14.6248 ± 0.0007 Å
α	90°
β	112.289 ± 0.001°
γ	90°
Cell volume	2002.57 ± 0.17 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1357
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.2422
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
178932 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/61.	4116161.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116161.cif
70740	2013-01-04	cif/ Adding structures of 4116161 via cif-deposit CGI script.	4116161.cif