Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553291
Preview
| Coordinates | 1553291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H26 O7 |
|---|---|
| Calculated formula | C23 H26 O7 |
| SMILES | O1[C@@H](OC)[C@@H]([C@H]2[C@H]3[C@@H]1c1c4c(OC)cc(C(=O)O)c(O)c4ccc1O[C@]3(CC2)C)C |
| Title of publication | Naphthalene Derivatives from the Roots of Pentas parvifolia and Pentas bussei. |
| Authors of publication | Abdissa, Negera; Pan, Fangfang; Gruhonjic, Amra; Gräfenstein, Jürgen; Fitzpatrick, Paul A.; Landberg, Göran; Rissanen, Kari; Yenesew, Abiy; Erdélyi, Máté |
| Journal of publication | Journal of natural products |
| Year of publication | 2016 |
| Journal volume | 79 |
| Journal issue | 9 |
| Pages of publication | 2181 - 2187 |
| a | 9.1399 ± 0.0002 Å |
| b | 11.2214 ± 0.0003 Å |
| c | 19.328 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1982.33 ± 0.09 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 0.1 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 | 0.0532 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 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. |
1553291.cif |
| 234061 | 2019-11-23 | cif/ Adding structures of 1553291 via cif-deposit CGI script. |
1553291.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.