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Information card for entry 1505798
Preview
| Coordinates | 1505798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C28 H29 Br O8 |
|---|---|
| Calculated formula | C28 H29 Br O8 |
| SMILES | O=C1[C@@H](OC(=O)c2ccc(Br)cc2)C[C@@H](C(=O)OC)[C@@]2(CC[C@@H]3[C@@]([C@@H]12)(C[C@H](OC3=O)c1ccoc1)C)C |
| Title of publication | Synthesis of salvinorin A analogues as opioid receptor probes. |
| Authors of publication | Tidgewell, Kevin; Harding, Wayne W.; Lozama, Anthony; Cobb, Howard; Shah, Kushal; Kannan, Pavitra; Dersch, Christina M.; Parrish, Damon; Deschamps, Jeffrey R.; Rothman, Richard B.; Prisinzano, Thomas E. |
| Journal of publication | Journal of natural products |
| Year of publication | 2006 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 914 - 918 |
| a | 6.382 ± 0.002 Å |
| b | 19.008 ± 0.007 Å |
| c | 20.534 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2491 ± 1.5 Å3 |
| Cell temperature | 93 ± 1 K |
| Ambient diffraction temperature | 93 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.2137 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1505798.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505798.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. |
1505798.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505798.cif |
| 47745 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505798 via cif-deposit CGI script. |
1505798.cif |
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Users of the data should acknowledge the original authors of the
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