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Information card for entry 2242962
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| Coordinates | 2242962.cif |
|---|---|
| Structure factors | 2242962.hkl |
| Original IUCr paper | HTML |
| Common name | Bis(4-acetoxy-<i>N</i>,<i>N</i>-dimethyltryptammonium) fumarate |
|---|---|
| Chemical name | Bis{2-[4-(acetyloxy)-1<i>H</i>-indol-3-yl]ethan-1-aminium} but-2-enedioate |
| Formula | C32 H40 N4 O8 |
| Calculated formula | C32 H40 N4 O8 |
| Title of publication | Bis(4-acetoxy-<i>N</i>,<i>N</i>-dimethyltryptammonium) fumarate: a new crystalline form of psilacetin, an alternative to psilocybin as a psilocin prodrug |
| Authors of publication | Chadeayne, Andrew R.; Golen, James A.; Manke, David R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 900 - 902 |
| a | 8.3965 ± 0.0013 Å |
| b | 8.9879 ± 0.0014 Å |
| c | 12.0126 ± 0.0016 Å |
| α | 101.73 ± 0.005° |
| β | 100.818 ± 0.005° |
| γ | 112.463 ± 0.005° |
| Cell volume | 784.2 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0736 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215649 (current) | 2019-06-01 | cif/ hkl/ Adding structures of 2242962 via cif-deposit CGI script. |
2242962.cif 2242962.hkl |
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Users of the data should acknowledge the original authors of the
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