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Information card for entry 1553294
Preview
| Coordinates | 1553294.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | celastrusin A |
|---|---|
| Chemical name | 29-O-caffeoyl-friedelin |
| Formula | C45 H63 N O7 |
| Calculated formula | C45 H63 N O7 |
| SMILES | O=C1CC[C@H]2[C@@]3(CC[C@]4([C@@H]5C[C@](CC[C@@]5(CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C)C)(C)COC(=O)/C=C/c1ccc(OC(=O)C)c(OC(=O)C)c1)C)C.N#CC |
| Title of publication | Caffeoyl Triterpenoid Esters as Potential Anti-ischemic Stroke Agents from Celastrus orbiculatus. |
| Authors of publication | Li, Jin-Long; Wu, Lei; Wu, Jian; Feng, Hong-Xuan; Wang, Hong-Min; Fu, Yan; Zhang, Ru-Jun; Zhang, Hai-Yan; Zhao, Wei-Min |
| Journal of publication | Journal of natural products |
| Year of publication | 2016 |
| Journal volume | 79 |
| Journal issue | 11 |
| Pages of publication | 2774 - 2779 |
| a | 6.3429 ± 0.0001 Å |
| b | 7.2295 ± 0.0001 Å |
| c | 22.835 ± 0.0004 Å |
| α | 86.897 ± 0.001° |
| β | 87.866 ± 0.001° |
| γ | 68.166 ± 0.001° |
| Cell volume | 970.42 ± 0.03 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553294.cif |
| 234065 | 2019-11-23 | cif/ Adding structures of 1553294 via cif-deposit CGI script. |
1553294.cif |
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Users of the data should acknowledge the original authors of the
structural data.