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Information card for entry 1520672
Preview
| Coordinates | 1520672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 O3 |
|---|---|
| Calculated formula | C11 H14 O3 |
| SMILES | O=C1O[C@@H]2[C@H](C=CC(=O)[C@H](C2)C)[C@H]1C |
| Title of publication | Bioactive Sesquiterpenes and Lignans from the Fruits of Xanthium sibiricum. |
| Authors of publication | Shi, Yu-Sheng; Liu, Yun-Bao; Ma, Shuang-Gang; Li, Yong; Qu, Jing; Li, Li; Yuan, Shao-Peng; Hou, Qi; Li, Yu-Huan; Jiang, Jian-Dong; Yu, Shi-Shan |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 7 |
| Pages of publication | 1526 - 1535 |
| a | 6.1491 ± 0.0005 Å |
| b | 8.0979 ± 0.0005 Å |
| c | 20.2092 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1006.31 ± 0.12 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520672.cif |
| 154671 | 2015-09-06 | cif/ Updating files of 1520671, 1520672 Original log message: Adding full bibliography for 1520671--1520672.cif. |
1520672.cif |
| 139652 | 2015-06-26 | cif/ Adding structures of 1520672 via cif-deposit CGI script. |
1520672.cif |
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Users of the data should acknowledge the original authors of the
structural data.