Crystallography Open Database

Information card for entry 4109431

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Structure parameters

Formula	C8 H6 Cl N O3
Calculated formula	C8 H6 Cl N O3
SMILES	Cl[C@@]1([C@]2(O)C=C[C@@H](OC2=O)C1)C#N
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	8.1373 ± 0.0002 Å
b	8.1373 ± 0.0002 Å
c	13.013 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	861.66 ± 0.04 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.029
Weighted residual factors for all reflections	0.072
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	0.8536
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109431.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109431.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109431.cif
58205	2012-05-25	cif/ Adding structures of 4109431 via cif-deposit CGI script.	4109431.cif