Crystallography Open Database

Information card for entry 4109430

Preview

Coordinates	4109430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6.4 Cl N O3.2
Calculated formula	C8 H6.4 Cl N O3.2
SMILES	Cl[C@@]1([C@@]2(O)C=C[C@H](OC2=O)C1)C#N.O
Title of publication	Asymmetric Diels-Alder Reactions of 2-Pyrones with a Bifunctional Organic Catalyst
Authors of publication	Yi Wang; Hongming Li; Yong-Qiang Wang; Yan Liu; Bruce M. Foxman; Li Deng
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6364 - 6365
a	6.4444 ± 0.0001 Å
b	10.941 ± 0.0002 Å
c	16.0581 ± 0.0003 Å
α	70.9653 ± 0.001°
β	89.3442 ± 0.001°
γ	89.8008 ± 0.001°
Cell volume	1070.25 ± 0.03 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 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 all reflections	0.0602
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for all reflections	0.1298
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109430.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109430.cif
107638	2014-03-21	cif/4 Fixing some wrong formula/Z values	4109430.cif
58204	2012-05-25	cif/ Adding structures of 4109430 via cif-deposit CGI script.	4109430.cif