Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4038091
Preview
| Coordinates | 4038091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H42 O5 Si |
|---|---|
| Calculated formula | C24 H42 O5 Si |
| SMILES | [Si](O[C@H]1[C@@H]2OC(OC[C@@H]2C[C@@H]1[C@]1(O)[C@H](CC(=O)C[C@H]1C=C)C)(C)C)(C(C)(C)C)(C)C.[Si](O[C@@H]1[C@H]2OC(OC[C@H]2C[C@H]1[C@@]1(O)[C@@H](CC(=O)C[C@@H]1C=C)C)(C)C)(C(C)(C)C)(C)C |
| Title of publication | Total Synthesis of Prostratin, a Bioactive Tigliane Diterpenoid: Access to Multi-Stereocenter Cyclohexanes from a Phenol. |
| Authors of publication | Tong, Guanghu; Ding, Zhengwei; Liu, Zhi; Ding, You-Song; Xu, Liang; Zhang, Hailong; Li, Pengfei |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 7 |
| Pages of publication | 4813 - 4837 |
| a | 8.2593 ± 0.0009 Å |
| b | 28.326 ± 0.003 Å |
| c | 10.769 ± 0.0012 Å |
| α | 90° |
| β | 90.695 ± 0.001° |
| γ | 90° |
| Cell volume | 2519.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
4038091.cif |
| 250108 | 2020-04-04 | cif/ Updating files of 4038084, 4038085, 4038086, 4038087, 4038088, 4038089, 4038090, 4038091, 4038092, 4038093, 4038094, 4038095, 4038096, 4038097 Original log message: Adding full bibliography for 4038084--4038097.cif. |
4038091.cif |
| 249674 | 2020-03-25 | cif/ Adding structures of 4038084, 4038085, 4038086, 4038087, 4038088, 4038089, 4038090, 4038091, 4038092, 4038093, 4038094, 4038095, 4038096, 4038097 via cif-deposit CGI script. |
4038091.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.