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Information card for entry 4028757
Preview
| Coordinates | 4028757.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2S,3aS,6S,6aR)-methyl 6-(hydroxymethyl)-4-oxo-1-tosylhexahydro -1H-furo[3,4-b]pyrrole-2-carboxylate |
|---|---|
| Formula | C16 H19 N O7 S |
| Calculated formula | C16 H19 N O7 S |
| SMILES | S(=O)(=O)(N1[C@@H](C[C@H]2[C@@H]1[C@H](OC2=O)CO)C(=O)OC)c1ccc(C)cc1 |
| Title of publication | Chiral Iminoesters Derived fromd-Glyceraldehyde in [3 + 2] Cycloaddition Reactions. Asymmetric Synthesis of a Key Intermediate in the Synthesis of Neuramidinase Inhibitors |
| Authors of publication | José A. Gálvez; María D. Díaz-de-Villegas; Miriam Alías; Ramón Badorrey |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 11404 - 11413 |
| a | 7.0511 ± 0.0002 Å |
| b | 9.8605 ± 0.0002 Å |
| c | 24.4965 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1703.18 ± 0.07 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 | 0.0541 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4028757.cif |
| 178466 | 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 4/02/87. |
4028757.cif |
| 95089 | 2014-01-28 | cif/ Adding structures of 4028757 via cif-deposit CGI script. |
4028757.cif |
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Users of the data should acknowledge the original authors of the
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