Crystallography Open Database

Information card for entry 4116162

Preview

Coordinates	4116162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34 Cu F12 N2 O6 Sb
Calculated formula	C33 H34 Cu F12 N2 O6 Sb2
SMILES	[Sb](F)(F)(F)(F)(F)[F-].[Sb](F)([F][Cu]12([O]=C(C(=Cc3ccccc3)C(=[O]1)OC)OC)[N]1[C@@H](c3ccccc3)COC=1C(C)(C)C1=[N]2[C@H](CO1)c1ccccc1)(F)(F)(F)F
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	10.3851 ± 0.0006 Å
b	14.4993 ± 0.0009 Å
c	27.0817 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	4077.9 ± 0.4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1274
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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.	4116162.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116162.cif
70741	2013-01-04	cif/ Adding structures of 4116162 via cif-deposit CGI script.	4116162.cif