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Information card for entry 4032441
Preview
| Coordinates | 4032441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N O4 |
|---|---|
| Calculated formula | C20 H23 N O4 |
| SMILES | O1C(=O)N([C@H]2C3C[C@@H]4CC12C[C@H](C3)C4)C(=O)[C@H](OC)c1ccccc1 |
| Title of publication | Triflic Acid Promoted Decarboxylation of Adamantane-oxazolidine-2-one: Access to Chiral Amines and Heterocycles. |
| Authors of publication | Hrdina, Radim; Larrosa, Marta; Logemann, Christian |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 9 |
| Pages of publication | 4891 - 4899 |
| a | 10.5904 ± 0.0004 Å |
| b | 6.8559 ± 0.0003 Å |
| c | 12.0499 ± 0.0004 Å |
| α | 90° |
| β | 109.077 ± 0.002° |
| γ | 90° |
| Cell volume | 826.85 ± 0.06 Å3 |
| Cell temperature | 102 ± 2 K |
| Ambient diffraction temperature | 102 ± 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
4032441.cif |
| 197463 | 2017-06-05 | cif/ Updating files of 4032441 Original log message: Adding full bibliography for 4032441.cif. |
4032441.cif |
| 195480 | 2017-04-18 | cif/ Adding structures of 4032441 via cif-deposit CGI script. |
4032441.cif |
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Users of the data should acknowledge the original authors of the
structural data.