Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243722
Preview
| Coordinates | 2243722.cif |
|---|---|
| Structure factors | 2243722.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [2-(4-Acetyloxy-1<i>H</i>-indol-3-yl)ethyl](methyl)prop-2-enylazanium 3-carboxyprop-2-enoate |
|---|---|
| Formula | C20 H24 N2 O6 |
| Calculated formula | C20 H24 N2 O6 |
| SMILES | O=C(Oc1cccc2[nH]cc(c12)CC[NH+](CC=C)C)C.O=C(O)/C=C/C(=O)[O-] |
| Title of publication | Psilacetin derivatives: fumarate salts of the methyl–ethyl, methyl–allyl and diallyl variants of the psilocin prodrug |
| Authors of publication | Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 101 - 106 |
| a | 7.9702 ± 0.0004 Å |
| b | 14.1788 ± 0.0007 Å |
| c | 9.8035 ± 0.0005 Å |
| α | 90° |
| β | 113.394 ± 0.002° |
| γ | 90° |
| Cell volume | 1016.8 ± 0.09 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297.15 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243722.cif 2243722.hkl |
| 260886 | 2021-01-09 | cif/ hkl/ Adding structures of 2243721, 2243722, 2243723 via cif-deposit CGI script. |
2243722.cif 2243722.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.