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Information card for entry 4109589
Preview
| Coordinates | 4109589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Fobs | No |
| 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. |
4109589.cif |
| 178841 | 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 |
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Users of the data should acknowledge the original authors of the
structural data.