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Information card for entry 4036217
Preview
| Coordinates | 4036217.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 O4 |
|---|---|
| Calculated formula | C14 H16 O4 |
| SMILES | O([C@@H]1[C@H](O)CCC=C1C(=O)OC)c1ccccc1 |
| Title of publication | Regiodivergent addition of phenols to allylic oxides. |
| Authors of publication | Vaccarello, David N.; Moschitto, Matthew J.; Lewis, Chad A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 10 |
| Pages of publication | 5252 - 5259 |
| a | 8.169 ± 0.0004 Å |
| b | 8.3603 ± 0.0004 Å |
| c | 18.233 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1245.23 ± 0.11 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.04 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
4036217.cif |
| 234406 | 2019-11-23 | cif/ Adding structures of 4036217 via cif-deposit CGI script. |
4036217.cif |
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Users of the data should acknowledge the original authors of the
structural data.