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Information card for entry 2242341
Preview
| Coordinates | 2242341.cif |
|---|---|
| Structure factors | 2242341.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4b<i>S</i>)-3-Hydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a-hexahydrophenanthrene-1,4-dione |
|---|---|
| Formula | C20 H26 O3 |
| Calculated formula | C20 H26 O3 |
| SMILES | [C@]12([C@H](C(CCC1)(C)C)C=CC1=C2C(=O)C(=C(C1=O)C(C)C)O)C |
| Title of publication | Crystal structure of 6,7-dehydroroyleanone isolated from <i>Taxodium distichum</i> (L.) Rich. |
| Authors of publication | Chen, Li; Ma, Xinhua; Deng, ShiHao; Yang, XinZhou; Song, Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 62 - 64 |
| a | 10.4348 ± 0.0017 Å |
| b | 7.6726 ± 0.0013 Å |
| c | 10.821 ± 0.0018 Å |
| α | 90° |
| β | 97.773 ± 0.003° |
| γ | 90° |
| Cell volume | 858.4 ± 0.2 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1332 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
2242341.cif 2242341.hkl |
| 205722 | 2018-01-26 | cif/ hkl/ Adding structures of 2242341 via cif-deposit CGI script. |
2242341.cif 2242341.hkl |
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Users of the data should acknowledge the original authors of the
structural data.