Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022752
Preview
| Coordinates | 2022752.cif |
|---|---|
| Structure factors | 2022752.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5a<i>S</i>,8a<i>R</i>)-3,5a-Dimethyl-8-methylidene-2-oxododecahydrooxireno[2',3':6,7]naphtho[1,2-<i>b</i>]furan-6-yl (<i>Z</i>)-2-methylbut-2-enoate |
|---|---|
| Formula | C20 H26 O5 |
| Calculated formula | C20 H26 O5 |
| SMILES | O1C(=O)[C@@H]([C@@H]2CC[C@@]3([C@H](OC(=O)/C(=C\C)C)[C@H]4[C@@H](C(=C)[C@H]3[C@H]12)O4)C)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (5a<i>S</i>,8a<i>R</i>)-3,5a-dimethyl-8-methyl-idene-2-oxododeca-hydro-oxireno[2',3':6,7]naphtho-[1,2-<i>b</i>]furan-6-yl (<i>Z</i>)-2-methyl-but-2-enoate extracted from <i>Ferula persica</i>. |
| Authors of publication | Karimli, Elvin G.; Khrustalev, Victor N.; Kurasova, Margarita N.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 5 |
| Pages of publication | 474 - 477 |
| a | 7.11296 ± 0.00005 Å |
| b | 15.4597 ± 0.001 Å |
| c | 16.0358 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1763.36 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0315 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284383 (current) | 2023-06-06 | cif/ Updating files of 2022752 Original log message: Adding full bibliography for 2022752.cif. |
2022752.cif 2022752.hkl |
| 282797 | 2023-04-22 | cif/ hkl/ Adding structures of 2022752 via cif-deposit CGI script. |
2022752.cif 2022752.hkl |
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.