Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559263
Preview
| Coordinates | 1559263.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 O6 |
|---|---|
| Calculated formula | C15 H18 O6 |
| SMILES | O[C@H]1[C@@]2([C@](O)([C@@H]3[C@@H]([C@H]1OC3=O)C(=C)C)[C@H]1O[C@H]1[C@]12OC1)C |
| Title of publication | Isolation of Picrotoxanes from <i>Austrobuxus carunculatus</i> Using Taxonomy-Based Molecular Networking. |
| Authors of publication | Olivon, Florent; Retailleau, Pascal; Desrat, Sandy; Touboul, David; Roussi, Fanny; Apel, Cécile; Litaudon, Marc |
| Journal of publication | Journal of natural products |
| Year of publication | 2020 |
| Journal volume | 83 |
| Journal issue | 10 |
| Pages of publication | 3069 - 3079 |
| a | 6.9816 ± 0.0002 Å |
| b | 7.0672 ± 0.0016 Å |
| c | 7.8911 ± 0.0018 Å |
| α | 81.9415 ± 0.0019° |
| β | 73.77 ± 0.002° |
| γ | 62.844 ± 0.003° |
| Cell volume | 332.59 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0341 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1559263.cif |
| 258715 | 2020-11-04 | cif/ Updating files of 1559261, 1559262, 1559263, 1559264, 1559265, 1559266, 1559267 Original log message: Adding full bibliography for 1559261--1559267.cif. |
1559263.cif |
| 257180 | 2020-10-06 | cif/ Adding structures of 1559263 via cif-deposit CGI script. |
1559263.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.