Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559278
Preview
| Coordinates | 1559278.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Paecilosetin C |
|---|---|
| Chemical name | Compound 5 |
| Formula | C22 H29 N O3 |
| Calculated formula | C22 H29 N O3 |
| SMILES | OC1=C(C(=O)[C@]2([C@@H]3CC[C@H](C[C@H]3C=C[C@H]2/C=C/C)C)C)C(=O)NC\1=C/C |
| Title of publication | Paecilosetin Derivatives as Potent Antimicrobial Agents from <i>Isaria farinosa</i>. |
| Authors of publication | Brel, Orianne; Touré, Seindé; Levasseur, Marceau; Lechat, Christian; Pellissier, Léonie; Wolfender, Jean-Luc; Van-Elslande, Elsa; Litaudon, Marc; Dusfour, Isabelle; Stien, Didier; Eparvier, Véronique |
| Journal of publication | Journal of natural products |
| Year of publication | 2020 |
| Journal volume | 83 |
| Journal issue | 10 |
| Pages of publication | 2915 - 2922 |
| a | 13.583 ± 0.0005 Å |
| b | 15.4136 ± 0.0005 Å |
| c | 19.6284 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4109.5 ± 0.4 Å3 |
| Cell temperature | 235 K |
| Ambient diffraction temperature | 235.15 K |
| Number of distinct elements | 4 |
| 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 | 0.1401 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54187 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. |
1559278.cif |
| 258714 | 2020-11-04 | cif/ Updating files of 1559278 Original log message: Adding full bibliography for 1559278.cif. |
1559278.cif |
| 258205 | 2020-10-07 | cif/ Adding structures of 1559278 via cif-deposit CGI script. |
1559278.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.