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Information card for entry 4038269
Preview
| Coordinates | 4038269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | tert-butyl (3S,3aS,6R,6aR)-3-(benzyloxy)-6-hydroxyhexahydro-4H-furo[3,2-b]pyrrole-4-carboxylate |
|---|---|
| Formula | C18 H25 N O5 |
| Calculated formula | C18 H25 N O5 |
| SMILES | O1[C@@H]2[C@@H](N(C[C@H]2O)C(=O)OC(C)(C)C)[C@H](OCc2ccccc2)C1 |
| Title of publication | Debenzylative Cycloetherification as a Synthetic Tool in the Diastereoselective Synthesis of 3,6-Disubstituted Hexahydro-2<i>H</i>-furo[3,2-<i>b</i>]pyrroles, PDE1 Enzyme Inhibitors with an Antiproliferative Effect on Melanoma Cells. |
| Authors of publication | Castán, Alejandro; Badorrey, Ramón; Díez, José A; Christoffersen, Claus T.; Rasmussen, Lars K.; Kehler, Jan; Köhler, Ralf; Gálvez, José A; Díaz-de-Villegas, María D |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 9 |
| Pages of publication | 5941 - 5951 |
| a | 8.6708 ± 0.0015 Å |
| b | 11.5329 ± 0.0018 Å |
| c | 17.874 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1787.4 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| 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. |
4038269.cif |
| 251476 | 2020-05-04 | cif/ Updating files of 4038269 Original log message: Adding full bibliography for 4038269.cif. |
4038269.cif |
| 250866 | 2020-04-17 | cif/ Adding structures of 4038269 via cif-deposit CGI script. |
4038269.cif |
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