Crystallography Open Database

Information card for entry 7053165

Preview

Coordinates	7053165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H100 Cu3 N6 O23
Calculated formula	C54 H78 Cu3 N6 O23
SMILES	[Cu]1([NH]2Cc3ccc(C[NH]4[Cu]([NH](Cc5ccc(C[NH]6[Cu]7([NH](Cc8ccc(C[NH]1[C@@H]1[C@@H]2CCCC1)cc8)[C@H]1CCCC[C@H]61)(OC(=[O]7)C)OC(=O)C)cc5)[C@H]1CCCC[C@H]41)(OC(=O)C)(OC(=O)C)[OH2])cc3)(OC(=O)C)OC(=O)C.O.O.O.O.O.O.O.O.O.O
Title of publication	Asymmetric direct aldol reactions catalyzed by chiral amine macrocycle‒metal(ii) complexes under solvent-free conditions
Authors of publication	Tanaka, Koichi; Asakura, Azusa; Muraoka, Toshihide; Kalicki, Przemysław; Urbanczyk-Lipkowska, Zofia
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	9
Pages of publication	2851
a	11.6 ± 0.0002 Å
b	16.6558 ± 0.0003 Å
c	35.0297 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6768 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0632
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.162
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180085 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/31.	7053165.cif
90673	2013-11-18	cif/ Adding structures of 7053165 via cif-deposit CGI script.	7053165.cif