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Information card for entry 2242304
Preview
| Coordinates | 2242304.cif |
|---|---|
| Structure factors | 2242304.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 7-hydroxyroyleanone |
|---|---|
| Chemical name | (4b<i>S</i>,8a<i>S</i>,10<i>S</i>)-3,10-Dihydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1,4-dione |
| Formula | C20 H28 O4 |
| Calculated formula | C20 H28 O4 |
| SMILES | [C@]12([C@H](C(CCC1)(C)C)C[C@@H](C1=C2C(=O)C(=C(C1=O)C(C)C)O)O)C |
| Title of publication | Crystal structure of 7β-hydroxyroyleanone isolated from <i>Taxodium ascendens</i> (B.) |
| Authors of publication | Xu, Shicheng; Ma, Xinhua; Ke, Ruifang; Deng, Shihao; Yang, Xinzhou; Song, Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 10 |
| Pages of publication | 1414 - 1416 |
| a | 10.257 ± 0.0018 Å |
| b | 7.6151 ± 0.0013 Å |
| c | 11.503 ± 0.002 Å |
| α | 90° |
| β | 101.11 ± 0.003° |
| γ | 90° |
| Cell volume | 881.6 ± 0.3 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 | 0.0322 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
2242304.cif 2242304.hkl |
| 200206 | 2017-09-06 | cif/ hkl/ Adding structures of 2242304 via cif-deposit CGI script. |
2242304.cif 2242304.hkl |
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