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Information card for entry 4027259
Preview
| Coordinates | 4027259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (4S,5S,6S)-N-benzyl-5-(benzylamino)-6-hydroxy-1,2,3-oxathiazepane -4-carboxamide 2,2-dioxide |
|---|---|
| Formula | C19 H23 N3 O5 S |
| Calculated formula | C19 H23 N3 O5 S |
| SMILES | S1(=O)(=O)OC[C@H]([C@@H](NCc2ccccc2)[C@H](N1)C(=O)NCc1ccccc1)O |
| 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 | 19.998 ± 0.002 Å |
| b | 5.522 ± 0.001 Å |
| c | 18.252 ± 0.005 Å |
| α | 90° |
| β | 96.127 ± 0.005° |
| γ | 90° |
| Cell volume | 2004 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0841 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71069 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. |
4027259.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. |
4027259.cif |
| 81331 | 2013-04-15 | cif/ Adding structures of 4027259 via cif-deposit CGI script. |
4027259.cif |
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Users of the data should acknowledge the original authors of the
structural data.