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Information card for entry 1558750
Preview
| Coordinates | 1558750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H28 O4 |
|---|---|
| Calculated formula | C20 H28 O4 |
| SMILES | O=C(O)[C@]1(CCC[C@]2([C@H]1CCc1c2cc(O)c(c1)[C@@H](CO)C)C)C |
| Title of publication | Diverse Types of Diterpenoids with an Aromatized C Ring from the Twigs of <i>Podocarpus imbricatus</i>. |
| Authors of publication | Zhou, Bin; Ren, Yu-Hao; Han, Ying-Shan; Mesplède, Thibault; Yue, Jian-Min |
| Journal of publication | Journal of natural products |
| Year of publication | 2020 |
| Journal volume | 83 |
| Journal issue | 8 |
| Pages of publication | 2416 - 2424 |
| a | 10.4979 ± 0.0003 Å |
| b | 12.8949 ± 0.0003 Å |
| c | 13.082 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1770.9 ± 0.08 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558750.cif |
| 255873 | 2020-09-04 | cif/ Updating files of 1558750 Original log message: Adding full bibliography for 1558750.cif. |
1558750.cif |
| 254808 | 2020-08-05 | cif/ Adding structures of 1558750 via cif-deposit CGI script. |
1558750.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.