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Information card for entry 4027260
Preview
| Coordinates | 4027260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | aziridino-γ-lactone |
|---|---|
| Chemical name | (2aS,2a1R,5aS)-tetrahydro-2H-1,4-dioxa-3-thia-2b- azacyclopropa[hi]inden-2-one 3,3-dioxide |
| Formula | C5 H5 N O5 S |
| Calculated formula | C5 H5 N O5 S |
| SMILES | S1(=O)(=O)OC[C@H]2OC(=O)[C@H]3N1[C@@H]23 |
| Title of publication | Rhodium-Catalyzed Intramolecular Formation of N-Sulfamoyl 2,3-Aziridino-γ-lactones and Their Use for the Enantiospecific Synthesis of α,β-Diamino Acid Derivatives |
| Authors of publication | Marcelo Siqueira Valle; Mauricio Frota Saraiva; Pascal Retailleau; Mauro V. de Almeida; Robert H. Dodd |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 5592 - 5599 |
| a | 6.465 ± 0.004 Å |
| b | 6.493 ± 0.004 Å |
| c | 17.064 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 716.3 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0679 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1538 |
| Weighted residual factors for all reflections included in the refinement | 0.1553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027260.cif |
| 178451 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72. |
4027260.cif |
| 81332 | 2013-04-15 | cif/ Adding structures of 4027260 via cif-deposit CGI script. |
4027260.cif |
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Users of the data should acknowledge the original authors of the
structural data.