Crystallography Open Database

Information card for entry 4109590

Preview

Coordinates	4109590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 Br N O3
Calculated formula	C11 H10 Br N O3
SMILES	Brc1ccc(N2C(=O)C[C@H](OC2=O)C)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	5.3536 ± 0.0004 Å
b	9.2517 ± 0.0007 Å
c	22.0423 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1091.75 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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.	4109590.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109590.cif
58367	2012-05-28	cif/ Adding structures of 4109590 via cif-deposit CGI script.	4109590.cif