Crystallography Open Database

Information card for entry 4107723

Preview

Coordinates	4107723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Cl N2 O3
Calculated formula	C18 H21 Cl N2 O3
SMILES	Clc1c(cccc1)[C@H](NC(=O)OC(C)(C)C)[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	13.5139 ± 0.0003 Å
b	13.5518 ± 0.0003 Å
c	20.3459 ± 0.0004 Å
α	89.7632 ± 0.0011°
β	89.9457 ± 0.0011°
γ	87.7746 ± 0.0011°
Cell volume	3723.26 ± 0.14 Å³
Cell temperature	153.1 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	4107723.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107723.cif
55872	2012-05-07	cif/ Adding structures of 4107723 via cif-deposit CGI script.	4107723.cif