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Information card for entry 2020815
Preview
| Coordinates | 2020815.cif |
|---|---|
| Structure factors | 2020815.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (20<i>S</i>,24<i>R</i>)-3-Acetyl-20,24-epoxydammarane-3β,12β,25-triol hemihydrate |
|---|---|
| Formula | C32 H55 O5.5 |
| Calculated formula | C32 H55 O5.5 |
| SMILES | O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@]1(CC[C@@H]2[C@]1(O[C@H](CC1)C(O)(C)C)C)C)C)C)C(=O)C.O |
| Title of publication | Synthesis and crystal structures of a 3-acetylated (20<i>S</i>,24<i>S</i>)-ocotillol-type saponin and its C-24 epimer |
| Authors of publication | Liu, Juan; Xu, Yang-Rong; An, Xing-Si; Hou, Gui-Ge; Meng, Qing-Guo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 464 - 469 |
| a | 29.0091 ± 0.0018 Å |
| b | 7.7205 ± 0.0003 Å |
| c | 29.9984 ± 0.0018 Å |
| α | 90° |
| β | 114.524 ± 0.003° |
| γ | 90° |
| Cell volume | 6112.5 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1654 |
| Weighted residual factors for all reflections included in the refinement | 0.1854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 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. |
2020815.cif 2020815.hkl |
| 199098 | 2017-07-25 | cif/ hkl/ Adding structures of 2020815, 2020816, 2020817 via cif-deposit CGI script. |
2020815.cif 2020815.hkl |
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Users of the data should acknowledge the original authors of the
structural data.