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Information card for entry 1505031
Preview
| Coordinates | 1505031.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H32 O8 |
|---|---|
| Calculated formula | C23 H32 O8 |
| SMILES | COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)[C@H]1COCC1 |
| Title of publication | Synthetic studies of neoclerodane diterpenes from Salvia divinorum: preparation and opioid receptor activity of salvinicin analogues. |
| Authors of publication | Simpson, Denise S.; Katavic, Peter L.; Lozama, Anthony; Harding, Wayne W.; Parrish, Damon; Deschamps, Jeffrey R.; Dersch, Christina M.; Partilla, John S.; Rothman, Richard B.; Navarro, Hernan; Prisinzano, Thomas E. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2007 |
| Journal volume | 50 |
| Journal issue | 15 |
| Pages of publication | 3596 - 3603 |
| a | 6.3428 ± 0.0007 Å |
| b | 10.563 ± 0.002 Å |
| c | 31.962 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2141.4 ± 0.6 Å3 |
| Cell temperature | 103 ± 1 K |
| Ambient diffraction temperature | 103 ± 1 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505031.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505031.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505031.cif |
| 45288 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505031 via cif-deposit CGI script. |
1505031.cif |
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Users of the data should acknowledge the original authors of the
structural data.