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Information card for entry 4031998
Preview
| Coordinates | 4031998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H37 N O5 |
|---|---|
| Calculated formula | C26 H37 N O5 |
| SMILES | N1[C@H]([C@@H]2[C@H]([C@H]1c1ccccc1)C(=O)[C@H](OC2)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)C(=O)OCC |
| Title of publication | Synthesis of Enantiomeric Polyhydroxyalkylpyrrolidines from 1,3-Dipolar Cycloadducts. Evaluation as Inhibitors of a β-Galactofuranosidase. |
| Authors of publication | Oliveira Udry, Guillermo A.; Repetto, Evangelina; Vega, Daniel R.; Varela, Oscar |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 10 |
| Pages of publication | 4179 - 4189 |
| a | 5.5207 ± 0.0006 Å |
| b | 12.938 ± 0.0012 Å |
| c | 17.1775 ± 0.0013 Å |
| α | 94.761 ± 0.007° |
| β | 93.119 ± 0.007° |
| γ | 97.721 ± 0.008° |
| Cell volume | 1208.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1027 |
| Residual factor for significantly intense reflections | 0.0729 |
| Weighted residual factors for significantly intense reflections | 0.1612 |
| Weighted residual factors for all reflections included in the refinement | 0.1889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031998.cif |
| 183546 | 2016-06-16 | cif/ Adding structures of 4031997, 4031998 via cif-deposit CGI script. |
4031998.cif |
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Users of the data should acknowledge the original authors of the
structural data.