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Information card for entry 2022244
Preview
| Coordinates | 2022244.cif |
|---|---|
| Structure factors | 2022244.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4a<i>S</i>,5<i>R</i>,8a<i>R</i>,9a<i>S</i>)-9a-Hydroxy-3,4a,5-trimethyl-2,4,4a,5,6,7,8,8a,9,9a-decahydronaphtho[2,3-<i>b</i>]furan-2,8-dione |
|---|---|
| Formula | C15 H20 O4 |
| Calculated formula | C15 H20 O4 |
| SMILES | O=C1CC[C@@H]([C@]2(CC3=C(C(=O)O[C@]3(O)C[C@H]12)C)C)C |
| Title of publication | Revisiting the absolute chirality and polymorphism of (–)-Istanbulin A |
| Authors of publication | Arancibia, Luz; Naspi, Mariana; Pucci, Graciela; Rodriguez, Maricel; Di Salvo, Florencia |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| a | 7.366 ± 0.0004 Å |
| b | 12.8932 ± 0.0006 Å |
| c | 14.9661 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1421.35 ± 0.12 Å3 |
| Cell temperature | 298.15 K |
| Ambient diffraction temperature | 298.15 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 | 0.0719 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022244.cif 2022244.hkl |
| 255739 | 2020-08-29 | cif/ hkl/ Adding structures of 2022244 via cif-deposit CGI script. |
2022244.cif 2022244.hkl |
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Users of the data should acknowledge the original authors of the
structural data.