Crystallography Open Database

Information card for entry 1506322

Preview

Coordinates	1506322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 Cl2 Cu N6 O2
Calculated formula	C22 H30 Cl2 Cu N6 O2
SMILES	[Cu]1(Cl)(Cl)[N]2=C(OC[C@@H]2C(C)C)N(C2OC[C@@H]([N]1=2)C(C)C)Cc1nnn(c1)Cc1ccccc1
Title of publication	Highly enantioselective michael additions of indole to benzylidene malonate using simple bis(oxazoline) ligands: importance of metal/ligand ratio.
Authors of publication	Rasappan, Ramesh; Hager, Markus; Gissibl, Anja; Reiser, Oliver
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	26
Pages of publication	6099 - 6102
a	9.8623 ± 0.0007 Å
b	10.1661 ± 0.0008 Å
c	24.4608 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2452.5 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	6
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	0.039
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506322.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506322.cif
48190	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506322 via cif-deposit CGI script.	1506322.cif