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Information card for entry 2243739
Preview
| Coordinates | 2243739.cif |
|---|---|
| Structure factors | 2243739.hkl |
| Original paper (by DOI) | HTML |
| Common name | 5-Methoxy-2,<i>N</i>,<i>N</i>,<i>N</i>-tetramethyltryptammonium iodide monohydrate |
|---|---|
| Chemical name | [2-(5-Methoxy-2-methyl-1<i>H</i>-indol-3-yl)ethyl]trimethylazanium iodide monohydrate |
| Formula | C15 H25 I N2 O2 |
| Calculated formula | C15 H25 I N2 O2 |
| SMILES | [I-].O(c1ccc2[nH]c(c(c2c1)CC[N+](C)(C)C)C)C.O |
| Title of publication | 2,5-Dimethylbufotenine and 2,5-dimethylbufotenidine: novel derivatives of natural tryptamines found in <i>Bufo alvarius</i> toads |
| 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 | 190 - 194 |
| a | 10.9091 ± 0.001 Å |
| b | 14.091 ± 0.0011 Å |
| c | 11.4029 ± 0.001 Å |
| α | 90° |
| β | 100.338 ± 0.003° |
| γ | 90° |
| Cell volume | 1724.4 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0243 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0509 |
| Weighted residual factors for all reflections included in the refinement | 0.0539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261319 (current) | 2021-01-30 | cif/ hkl/ Adding structures of 2243737, 2243738, 2243739 via cif-deposit CGI script. |
2243739.cif 2243739.hkl |
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Users of the data should acknowledge the original authors of the
structural data.