Crystallography Open Database

Information card for entry 4107721

Preview

Coordinates	4107721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O3
Calculated formula	C18 H22 N2 O3
SMILES	O=C(OC(C)(C)C)N[C@@H](c1ccccc1)[C@@]1(C(=O)CCC1)C#N
Title of publication	Asymmetric Catalysis via Dynamic Substrate/Ligand/Rare Earth Metal Conglomerate
Authors of publication	Akihiro Nojiri; Naoya Kumagai; Masakatsu Shibasaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5630 - 5631
a	6.33947 ± 0.00012 Å
b	11.379 ± 0.00012 Å
c	23.8625 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1721.37 ± 0.06 Å³
Cell temperature	153.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107721.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107721.cif
55870	2012-05-07	cif/ Adding structures of 4107721 via cif-deposit CGI script.	4107721.cif