Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7112729
Preview
| Coordinates | 7112729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H34 O8 |
|---|---|
| Calculated formula | C26 H34 O8 |
| Title of publication | Potential Drug Abuse Therapeutics Derived from the Hallucinogenic Natural Product Salvinorin A. |
| Authors of publication | Prevatt-Smith, Katherine M; Lovell, Kimberly M.; Simpson, Denise S.; Day, Victor W.; Douglas, Justin T.; Bosch, Peter; Dersch, Christina M.; Rothman, Richard B.; Kivell, Bronwyn; Prisinzano, Thomas E. |
| Journal of publication | MedChemComm |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | 1217 - 1222 |
| a | 6.1944 ± 0.0001 Å |
| b | 11.2496 ± 0.0003 Å |
| c | 35.8673 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2499.4 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.052 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112729.cif |
| 180241 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27. |
7112729.cif |
| 111971 | 2014-04-28 | cif/ Adding structures of 7112729 via cif-deposit CGI script. |
7112729.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.