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Information card for entry 1547664
Preview
| Coordinates | 1547664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H48 O3 |
|---|---|
| Calculated formula | C29 H48 O3 |
| Title of publication | Alismanin A, a Triterpenoid with a C34 Skeleton from Alisma orientale as a Natural Agonist of Human Pregnane X Receptor. |
| Authors of publication | Wang, Chao; Huo, Xiao-Kui; Luan, Zhi-Lin; Cao, Fei; Tian, Xiang-Ge; Zhao, Xin-Yu; Sun, Cheng-Peng; Feng, Lei; Ning, Jing; Zhang, Bao-Jing; Ma, Xiao-Chi |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 20 |
| Pages of publication | 5645 - 5648 |
| a | 13.7185 ± 0.0002 Å |
| b | 20.7124 ± 0.0003 Å |
| c | 20.7597 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5898.72 ± 0.15 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.1013 |
| Residual factor for significantly intense reflections | 0.0966 |
| Weighted residual factors for significantly intense reflections | 0.2569 |
| Weighted residual factors for all reflections included in the refinement | 0.2612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547664.cif |
| 202820 | 2017-11-07 | cif/ Updating files of 1547664 Original log message: Adding full bibliography for 1547664.cif. |
1547664.cif |
| 201900 | 2017-10-11 | cif/ Adding structures of 1547664 via cif-deposit CGI script. |
1547664.cif |
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Users of the data should acknowledge the original authors of the
structural data.