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Information card for entry 1552673
Preview
| Coordinates | 1552673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 O6 |
|---|---|
| Calculated formula | C20 H22 O6 |
| SMILES | C1(=O)C2=CC[C@@]3([C@H]([C@@]2(C[C@H](c2ccoc2)O1)C)C[C@@H]1[C@]3(C(=O)OC1)O)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 | 6.833 ± 0.0003 Å |
| b | 13.3504 ± 0.0005 Å |
| c | 19.1573 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1747.59 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0468 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| 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. |
1552673.cif |
| 222198 | 2019-11-04 | cif/ Adding structures of 1552673 via cif-deposit CGI script. |
1552673.cif |
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Users of the data should acknowledge the original authors of the
structural data.