Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557887
Preview
| Coordinates | 1557887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H22 O8.5 |
|---|---|
| Calculated formula | C18 H22 O8.5 |
| SMILES | C[C@@H]1C[C@H]([C@@H]2C=C[C@H](CC(=O)Cc3cc(cc(c3C(=O)O1)O)O)O2)O.O.O |
| Title of publication | Resorcylic Acid Lactones from an Ilyonectria sp. |
| Authors of publication | Zhou, Jia; Gao, Ying; Chang, Jin-Ling; Yu, Heng-Yi; Chen, Juan; Zhou, Ming; Meng, Xiang-Gao; Ruan, Han-Li |
| Journal of publication | Journal of Natural Products |
| Year of publication | 2020 |
| a | 5.3318 ± 0.0016 Å |
| b | 22.504 ± 0.006 Å |
| c | 15.235 ± 0.004 Å |
| α | 90° |
| β | 94.614 ± 0.017° |
| γ | 90° |
| Cell volume | 1822.1 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1925 |
| Residual factor for significantly intense reflections | 0.1078 |
| Weighted residual factors for significantly intense reflections | 0.2324 |
| Weighted residual factors for all reflections included in the refinement | 0.2825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274176 (current) | 2022-03-31 | cif/1 Fixing some Z values and formulae |
1557887.cif |
| 251102 | 2020-04-23 | cif/ Adding structures of 1557887 via cif-deposit CGI script. |
1557887.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.