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Information card for entry 2243723
Preview
| Coordinates | 2243723.cif |
|---|---|
| Structure factors | 2243723.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis{[2-(4-acetyloxy-1<i>H</i>-indol-3-yl)ethyl]diprop-2-enylazanium} but-2-enedioate–(<i>E</i>)-butenedioic acid (1/1) |
|---|---|
| Formula | C44 H52 N4 O12 |
| Calculated formula | C44 H52 N4 O12 |
| 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 | 23.6642 ± 0.0019 Å |
| b | 8.4204 ± 0.0007 Å |
| c | 23.4002 ± 0.0018 Å |
| α | 90° |
| β | 111.614 ± 0.002° |
| γ | 90° |
| Cell volume | 4334.9 ± 0.6 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297.15 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2243723.cif 2243723.hkl |
| 260886 | 2021-01-09 | cif/ hkl/ Adding structures of 2243721, 2243722, 2243723 via cif-deposit CGI script. |
2243723.cif 2243723.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.