Crystallography Open Database

Information card for entry 4109589

Preview

Coordinates	4109589.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N2 O5
Calculated formula	C13 H12 N2 O5
SMILES	O=C1O[C@H]2CCC[C@@H]2C(=O)N1c1ccc(N(=O)=O)cc1.O=C1O[C@@H]2CCC[C@H]2C(=O)N1c1ccc(N(=O)=O)cc1
Title of publication	A New Multicomponent Reaction Catalyzed by a [Lewis Acid]+[Co(CO)4]- Catalyst: Stereospecific Synthesis of 1,3-Oxazinane-2,4-diones from Epoxides, Isocyanates, and CO
Authors of publication	Tamara L. Church; Christopher M. Byrne; Emil B. Lobkovsky; Geoffrey W. Coates
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8156 - 8162
a	17.4307 ± 0.0013 Å
b	5.3287 ± 0.0003 Å
c	26.7589 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2485.4 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178841 (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 4/10/95.	4109589.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109589.cif
58366	2012-05-28	cif/ Adding structures of 4109589 via cif-deposit CGI script.	4109589.cif