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Information card for entry 7118347
Preview
| Coordinates | 7118347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine- 2,2-dicarboxylate |
|---|---|
| Formula | C17 H23 N O6 |
| Calculated formula | C17 H23 N O6 |
| SMILES | C1([C@@H](C[C@H](C)N1)c1c(cccc1OC)OC)(C(=O)OC)C(=O)OC |
| Title of publication | Organocatalytic enantio- and diastereoselective synthesis of 3,5-disubstituted prolines. |
| Authors of publication | Riaño, Iker; Díaz, Estibaliz; Uria, Uxue; Reyes, Efraím; Carrillo, Luisa; Vicario, Jose L. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 11 |
| Pages of publication | 2330 - 2333 |
| a | 9.223 ± 0.0001 Å |
| b | 7.1694 ± 0.0001 Å |
| c | 13.3259 ± 0.0001 Å |
| α | 90° |
| β | 92.731 ± 0.001° |
| γ | 90° |
| Cell volume | 880.153 ± 0.017 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0297 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118347.cif |
| 175891 | 2016-02-04 | cif/ Updating files of 7118347 Original log message: Adding full bibliography for 7118347.cif. |
7118347.cif |
| 173536 | 2016-01-06 | cif/ Adding structures of 7118347 via cif-deposit CGI script. |
7118347.cif |
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Users of the data should acknowledge the original authors of the
structural data.