Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552674
Preview
| Coordinates | 1552674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 O6 |
|---|---|
| Calculated formula | C20 H22 O6 |
| SMILES | O=C1OC[C@H]2[C@]1(O)[C@]1([C@H]([C@@]3(C[C@H](OC(=O)C3=CC1)c1ccoc1)C)C2)C |
| Title of publication | Rearranged Clerodane Diterpenoids from the Stems of Tinospora baenzigeri. |
| Authors of publication | Hanthanong, Sujitra; Choodej, Siwattra; Teerawatananond, Thapong; Pudhom, Khanitha |
| Journal of publication | Journal of natural products |
| Year of publication | 2019 |
| Journal volume | 82 |
| Journal issue | 6 |
| Pages of publication | 1405 - 1411 |
| a | 8.279 ± 0.0005 Å |
| b | 7.3433 ± 0.0004 Å |
| c | 14.0699 ± 0.0009 Å |
| α | 90° |
| β | 93.835 ± 0.002° |
| γ | 90° |
| Cell volume | 853.47 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.625 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1552674.cif |
| 222199 | 2019-11-04 | cif/ Adding structures of 1552674 via cif-deposit CGI script. |
1552674.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.