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Information card for entry 4038089
Preview
| Coordinates | 4038089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H40 O5 |
|---|---|
| Calculated formula | C25 H40 O5 |
| SMILES | CC1(C)OC[C@H]2[C@H]([C@@]([C@H](C2)[C@@]2([C@H](CC(=O)[C@H]([C@H]2C=C)C(C)C)C)O)(CC(=C)C)O)O1.CC1(C)OC[C@@H]2[C@@H]([C@]([C@@H](C2)[C@]2([C@@H](CC(=O)[C@@H]([C@@H]2C=C)C(C)C)C)O)(CC(=C)C)O)O1 |
| 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 | 11.6702 ± 0.0002 Å |
| b | 18.6897 ± 0.0003 Å |
| c | 21.5803 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4706.93 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0421 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4038089.cif |
| 258458 | 2020-10-19 | cif/4 Fixing Z values and formulae |
4038089.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. |
4038089.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. |
4038089.cif |
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Users of the data should acknowledge the original authors of the
structural data.