Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312396
Preview
| Coordinates | 2312396.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Beauveriolide I |
|---|---|
| Chemical name | (3<i>R</i>,6<i>S</i>,9<i>S</i>,13<i>S</i>)-9-Benzyl-13-[(2<i>S</i>)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone |
| Formula | C27 H41 N3 O5 |
| Calculated formula | C27 H41 N3 O5 |
| Title of publication | Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction. |
| Authors of publication | Gurung, Kshitij; Šimek, Petr; Jegorov, Jr, Alexandr; Palatinus, Lukáš |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 3 |
| Pages of publication | 56 - 61 |
| a | 40.2744 ± 0.0004 Å |
| b | 5.0976 ± 0.0005 Å |
| c | 27.698 ± 0.004 Å |
| α | 90° |
| β | 105.729 ± 0.006° |
| γ | 90° |
| Cell volume | 5473.5 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.1423 |
| Residual factor for significantly intense reflections | 0.1098 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for significantly intense reflections | 0 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.9083 |
| Diffraction radiation probe | electron |
| Diffraction radiation wavelength | 0.0251 Å |
| Diffraction radiation type | electrons200keV |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291108 (current) | 2024-04-06 | cif/ Updating files of 2312396 Original log message: Adding full bibliography for 2312396.cif. |
2312396.cif |
| 289979 | 2024-02-28 | cif/ Adding structures of 2312396 via cif-deposit CGI script. |
2312396.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.