Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558580
Preview
| Coordinates | 1558580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 O5 |
|---|---|
| Calculated formula | C20 H18 O5 |
| SMILES | O=C1CCCC(c2cc3c(C(=O)c4c(oc(c4)C)C3=O)c(O)c12)(C)C |
| Title of publication | Cytotoxic Diterpenoids from <i>Caryopteris aureoglandulosa</i>. |
| Authors of publication | Mao, Xu-Dong; Zhang, Cheng-Gang; Chen, Ting; Zhao, Sen-Miao; Chou, Gui-Xin |
| Journal of publication | Journal of natural products |
| Year of publication | 2020 |
| Journal volume | 83 |
| Journal issue | 7 |
| Pages of publication | 2093 - 2101 |
| a | 18.522 ± 0.0003 Å |
| b | 13.0651 ± 0.0002 Å |
| c | 7.0412 ± 0.0001 Å |
| α | 90° |
| β | 103.76 ± 0.001° |
| γ | 90° |
| Cell volume | 1655.01 ± 0.04 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| 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. |
1558580.cif |
| 254776 | 2020-08-04 | cif/ Updating files of 1558578, 1558579, 1558580, 1558581 Original log message: Adding full bibliography for 1558578--1558581.cif. |
1558580.cif |
| 254244 | 2020-07-14 | cif/ Adding structures of 1558580 via cif-deposit CGI script. |
1558580.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.