Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1562542
Preview
| Coordinates | 1562542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H32 O6 |
|---|---|
| Calculated formula | C21 H32 O6 |
| SMILES | C1CCC([C@@H]2[C@H](O)Oc3c(c(C=O)c(c(c3O)C(C)C)O)[C@@]12C)(C)C.CO |
| Title of publication | Structurally Diverse Diterpenoids from the Roots of <i>Salvia deserta</i> Based on Nine Different Skeletal Types. |
| Authors of publication | Kadir, Abdukriem; Zheng, Guijuan; Zheng, Xiaofeng; Jin, Pengfei; Maiwulanjiang, Maitinuer; Gao, Biao; Aisa, Haji Akber; Yao, Guangmin |
| Journal of publication | Journal of natural products |
| Year of publication | 2021 |
| Journal volume | 84 |
| Journal issue | 5 |
| Pages of publication | 1442 - 1452 |
| a | 9.8531 ± 0.0002 Å |
| b | 10.0264 ± 0.0001 Å |
| c | 11.2177 ± 0.0002 Å |
| α | 96.693 ± 0.001° |
| β | 102.932 ± 0.002° |
| γ | 106.655 ± 0.002° |
| Cell volume | 1015.23 ± 0.03 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1562542.cif |
| 265755 | 2021-06-04 | cif/ Updating files of 1562538, 1562539, 1562540, 1562541, 1562542, 1562543 Original log message: Adding full bibliography for 1562538--1562543.cif. |
1562542.cif |
| 265158 | 2021-05-13 | cif/ Adding structures of 1562542 via cif-deposit CGI script. |
1562542.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.