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Information card for entry 4126225
Preview
| Coordinates | 4126225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H27 N O6 |
|---|---|
| Calculated formula | C20 H27 N O6 |
| SMILES | O[C@@]1(ON=C([C@@H]1CC(=O)OC(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C |
| Title of publication | Catalytic Enantioselective [3 + 2] Cycloaddition of α-Keto Ester Enolates and Nitrile Oxides. |
| Authors of publication | Bartlett, Samuel L.; Sohtome, Yoshihiro; Hashizume, Daisuke; White, Peter S.; Sawamura, Miki; Johnson, Jeffrey S.; Sodeoka, Mikiko |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 25 |
| Pages of publication | 8661 - 8666 |
| a | 10.6716 ± 0.00019 Å |
| b | 11.1383 ± 0.0002 Å |
| c | 34.5954 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4112.13 ± 0.13 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126225.cif |
| 200670 | 2017-09-12 | cif/ Updating files of 4126225 Original log message: Adding full bibliography for 4126225.cif. |
4126225.cif |
| 197858 | 2017-06-16 | cif/ Adding structures of 4126225 via cif-deposit CGI script. |
4126225.cif |
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Users of the data should acknowledge the original authors of the
structural data.