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Information card for entry 1561216
Preview
| Coordinates | 1561216.cif |
|---|---|
| Structure factors | 1561216.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 12-epi-Salvinorin A |
|---|---|
| Chemical name | (2<i>R</i>,4a<i>R</i>,6a<i>R</i>,7<i>R</i>,9<i>S</i>,10a<i>S</i>,10b<i>R</i>)- Methyl 9-Acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxododecahydro- 1<i>H</i>-benzo[<i>f</i>]isochromene-7-carboxylate |
| Formula | C23 H28 O8 |
| Calculated formula | C23 H28 O8 |
| SMILES | C1(=O)[C@@H](OC(=O)C)C[C@H]([C@@]2(CC[C@@H]3[C@@]([C@@H]12)(C[C@@H](OC3=O)c1ccoc1)C)C)C(=O)OC |
| Title of publication | Modification of the furan ring of salvinorin A: Identification of a selective partial agonist at the kappa opioid receptor |
| Authors of publication | Béguin, Cécile; Duncan, Katharine K.; Munro, Thomas A.; Ho, Douglas M.; Xu, Wei; Liu-Chen, Lee-Yuan; Carlezon, William A.; Cohen, Bruce M. |
| Journal of publication | Bioorganic & Medicinal Chemistry |
| Year of publication | 2009 |
| Journal volume | 17 |
| Journal issue | 3 |
| Pages of publication | 1370 - 1380 |
| a | 11.0762 ± 0.0003 Å |
| b | 8.762 ± 0.0002 Å |
| c | 11.511 ± 0.0003 Å |
| α | 90° |
| β | 92.557 ± 0.001° |
| γ | 90° |
| Cell volume | 1116.03 ± 0.05 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
1561216.cif 1561216.hkl |
| 263255 | 2021-03-23 | cif/ hkl/ Adding structures of 1561216 via cif-deposit CGI script. |
1561216.cif 1561216.hkl |
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