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Information card for entry 4038090
Preview
| Coordinates | 4038090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H40 O6 |
|---|---|
| Calculated formula | C25 H40 O6 |
| SMILES | O[C@]1([C@H]2OC(OC[C@H]2C[C@H]1[C@]1(O)[C@@H](C=C)[C@@]2(OC2(C)C)[C@@H](O)C[C@H]1C)(C)C)CC(=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 | 8.674 ± 0.001 Å |
| b | 11.5004 ± 0.0013 Å |
| c | 23.904 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2384.5 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.15 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 | 0.0617 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.676 |
| 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. |
4038090.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. |
4038090.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. |
4038090.cif |
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Users of the data should acknowledge the original authors of the
structural data.