Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559131
Preview
| Coordinates | 1559131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H22 O3 |
|---|---|
| Calculated formula | C15 H22 O3 |
| SMILES | O=C(O)C1=C[C@@H]2[C@H](CC[C@@H]([C@H]2CC1)C)C(=C)CO |
| Title of publication | Bioactivity-Guided Discovery of Human Carboxylesterase Inhibitors from the Roots of Paeonia lactiflora |
| Authors of publication | Zhang, Jing-Fang; Zhong, Wan-Chao; Li, Yan-Cheng; Song, Yun-Qing; Xia, Gui-Yang; Tian, Gui-Hua; Ge, Guang-Bo; Lin, Sheng |
| Journal of publication | Journal of Natural Products |
| Year of publication | 2020 |
| a | 8.6358 ± 0.0013 Å |
| b | 9.3834 ± 0.0015 Å |
| c | 9.8633 ± 0.0015 Å |
| α | 74.596 ± 0.006° |
| β | 86.938 ± 0.009° |
| γ | 68.597 ± 0.009° |
| Cell volume | 716.6 ± 0.2 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170.02 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0724 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1808 |
| Weighted residual factors for all reflections included in the refinement | 0.1881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256584 (current) | 2020-09-22 | cif/ Adding structures of 1559131 via cif-deposit CGI script. |
1559131.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.