Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4034581
Preview
| Coordinates | 4034581.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 O2 |
|---|---|
| Calculated formula | C22 H18 O2 |
| SMILES | O1c2ccccc2[C@H]2c3ccccc3O[C@H]([C@@H]2C1)c1ccccc1 |
| Title of publication | Brønsted Acid-Catalyzed, Diastereo- and Enantioselective, Intramolecular Oxa-Diels-Alder Reaction of ortho-Quinone Methides and Unactivated Dienophiles. |
| Authors of publication | Ukis, Rostyslav; Schneider, Christoph |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 7175 - 7188 |
| a | 5.7829 ± 0.0002 Å |
| b | 13.4141 ± 0.0005 Å |
| c | 20.7255 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1607.73 ± 0.09 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0298 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0784 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223069 (current) | 2019-11-04 | cif/ Adding structures of 4034581 via cif-deposit CGI script. |
4034581.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.