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Information card for entry 2241997
Preview
| Coordinates | 2241997.cif |
|---|---|
| Structure factors | 2241997.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1<i>R</i>,3a<i>R</i>,7a<i>R</i>)-1-{(<i>S</i>)-1-[(2<i>R</i>,5<i>S</i>)-5-(3-Hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-inden-4-one |
|---|---|
| Formula | C21 H36 O3 |
| Calculated formula | C21 H36 O3 |
| SMILES | O=C1CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)[C@@H]1O[C@@H](CC1)C(O)(CC)CC)C |
| Title of publication | Crystal structure of (1<i>R</i>,3a<i>R</i>,7a<i>R</i>)-1-{(<i>S</i>)-1-[(2<i>R</i>,5<i>S</i>)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-inden-4-one |
| Authors of publication | Martínez, Andrea; Santalla, Hugo; Garrido, Fátima; Barry, Aliou Hamady; Gaye, Mohamed; Fall Diop, Yagamare |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 115 - 117 |
| a | 9.4601 ± 0.0003 Å |
| b | 6.3779 ± 0.0002 Å |
| c | 16.7425 ± 0.0004 Å |
| α | 90° |
| β | 104.196 ± 0.001° |
| γ | 90° |
| Cell volume | 979.32 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241997.cif 2241997.hkl |
| 189994 | 2017-01-07 | cif/ hkl/ Adding structures of 2241997 via cif-deposit CGI script. |
2241997.cif 2241997.hkl |
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