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Information card for entry 1520959
Preview
| Coordinates | 1520959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H40 O2 |
|---|---|
| Calculated formula | C25 H40 O2 |
| SMILES | C1CC(=O)C([C@@H]2CC[C@]3([C@H]([C@@]12C)CC[C@@]1([C@@H]3CC=C([C@H]1CO)C)C)C)(C)C |
| Title of publication | Biosynthetic insights provided by unusual sesterterpenes from the medicinal herb Aletris farinosa |
| Authors of publication | Challinor, Victoria L.; Johnston, Ryne C.; Bernhardt, Paul V.; Lehmann, Reginald P.; Krenske, Elizabeth H.; De Voss, James J. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5740 |
| a | 14.07 ± 0.0005 Å |
| b | 10.406 ± 0.0003 Å |
| c | 14.8885 ± 0.0004 Å |
| α | 90° |
| β | 103.249 ± 0.003° |
| γ | 90° |
| Cell volume | 2121.84 ± 0.12 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 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 | 0.0469 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520959.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520959.cif |
| 170947 | 2015-12-09 | cif/ Updating files of 1520959 Original log message: Adding full bibliography for 1520959.cif. |
1520959.cif |
| 140549 | 2015-07-07 | cif/ Adding structures of 1520959 via cif-deposit CGI script. |
1520959.cif |
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Users of the data should acknowledge the original authors of the
structural data.