Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546561
Preview
| Coordinates | 1546561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H20 O5 S |
|---|---|
| Calculated formula | C24 H20 O5 S |
| SMILES | s1c(C(=O)C(=C2\Oc3c(cc4OCOc4c3)[C@@H](C2)c2ccc(OC)cc2)\C)ccc1 |
| Title of publication | Phosphine-Catalyzed Enantioselective [4 + 2] Annulation of o-Quinone Methides with Allene Ketones |
| Authors of publication | Wang, Zhen; Wang, Tianli; Yao, Weijun; Lu, Yixin |
| Journal of publication | Organic Letters |
| Year of publication | 2017 |
| a | 5.4465 ± 0.0003 Å |
| b | 12.4107 ± 0.0007 Å |
| c | 14.8394 ± 0.0009 Å |
| α | 90° |
| β | 92.621 ± 0.002° |
| γ | 90° |
| Cell volume | 1002.02 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0479 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198866 (current) | 2017-07-21 | cif/ Adding structures of 1546561 via cif-deposit CGI script. |
1546561.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.