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Information card for entry 4038086
Preview
| Coordinates | 4038086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H42 O7 |
|---|---|
| Calculated formula | C27 H42 O7 |
| SMILES | O(C(=O)C(C)(C)C)C[C@@H]1C[C@H]2[C@](O)([C@@H]1O)CC(=C[C@H]1[C@@]2(O)[C@H](C[C@@]2(OC(=O)C)[C@@H]1C2(C)C)C)C.O(C(=O)C(C)(C)C)C[C@H]1C[C@@H]2[C@@](O)([C@H]1O)CC(=C[C@@H]1[C@]2(O)[C@@H](C[C@]2(OC(=O)C)[C@H]1C2(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 | 13.152 ± 0.002 Å |
| b | 16.857 ± 0.003 Å |
| c | 12.706 ± 0.002 Å |
| α | 90° |
| β | 107.727 ± 0.003° |
| γ | 90° |
| Cell volume | 2683.2 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1257 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.1928 |
| Weighted residual factors for all reflections included in the refinement | 0.231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
4038086.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. |
4038086.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. |
4038086.cif |
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Users of the data should acknowledge the original authors of the
structural data.