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Information card for entry 4036216
Preview
| Coordinates | 4036216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H20 O4 |
|---|---|
| Calculated formula | C16 H20 O4 |
| SMILES | O=C(OC)C1=C[C@@H](O)CC[C@H]1Oc1cc(cc(c1)C)C.O=C(OC)C1=C[C@H](O)CC[C@@H]1Oc1cc(cc(c1)C)C |
| 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 | 32.791 ± 0.002 Å |
| b | 32.791 ± 0.002 Å |
| c | 7.4776 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6963.1 ± 0.7 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0974 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234404 (current) | 2019-11-23 | cif/ Adding structures of 4036216 via cif-deposit CGI script. |
4036216.cif |
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Users of the data should acknowledge the original authors of the
structural data.