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Information card for entry 2242202
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| Coordinates | 2242202.cif |
|---|---|
| Structure factors | 2242202.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | [taxodione] |
|---|---|
| Chemical name | (4b<i>S</i>)-4-Hydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a-hexahydrophenanthrene-3,9-dione |
| Formula | C20 H26 O3 |
| Calculated formula | C20 H26 O3 |
| SMILES | O=C1C(=CC2=CC(=O)[C@@H]3[C@](CCCC3(C)C)(C2=C1O)C)C(C)C |
| Title of publication | Crystal structure of taxodione isolated from <i>Taxodium ascendens</i> (B.) |
| Authors of publication | Ke, Rui-Fang; Xu, Shi-Cheng; Song, Ping; Deng, Shi-Hao; Ma, Xin-Hua; Yang, Xin-Zhou |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 1102 - 1104 |
| a | 9.5008 ± 0.0015 Å |
| b | 13.22 ± 0.002 Å |
| c | 13.584 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1706.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0389 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2242202.cif 2242202.hkl |
| 199170 | 2017-07-25 | cif/ hkl/ Adding structures of 2242202 via cif-deposit CGI script. |
2242202.cif 2242202.hkl |
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Users of the data should acknowledge the original authors of the
structural data.