Crystallography Open Database

Information card for entry 4117492

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Structure parameters

Formula	C31 H29 Cu N3 O5
Calculated formula	C31 H29 Cu N3 O5
SMILES	[Cu]123([N]4=C(C=C5N2C(c2c5cccc2)=CC2OC[C@@H]([N]3=2)c2ccccc2)OC[C@@H]4c2ccccc2)OC(=[O]1)C.OC
Title of publication	Highly Enantioselective Copper-Catalyzed Alkylation of β-Ketoesters and Subsequent Cyclization to Spirolactones/Bi-spirolactones
Authors of publication	Qing-Hai Deng; Hubert Wadepohl; Lutz H. Gade
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	2946 - 2949
a	10.592 ± 0.005 Å
b	13.611 ± 0.007 Å
c	18.762 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2705 ± 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	0.0441
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117492.cif
178945	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 4/11/74.	4117492.cif
74591	2013-03-01	cif/ Adding structures of 4117492 via cif-deposit CGI script.	4117492.cif