Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243508
Preview
| Coordinates | 2243508.cif |
|---|---|
| Structure factors | 2243508.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>N</i>,<i>N</i>-Dimethyl-<i>N</i>-<i>n</i>-propyltryptammonium iodide |
|---|---|
| Chemical name | 2-(1<i>H</i>-Indol-3-yl)-<i>N</i>,<i>N</i>-dimethyl-<i>N</i>-propylazanium iodide |
| Formula | C15 H23 I N2 |
| Calculated formula | C15 H23 I N2 |
| SMILES | [I-].[nH]1cc(c2c1cccc2)CC[N+](CCC)(C)C |
| Title of publication | Quaternary tryptammonium salts: <i>N</i>,<i>N</i>-dimethyl-<i>N</i>-<i>n</i>-propyltryptammonium (DMPT) iodide and <i>N</i>-allyl-<i>N</i>,<i>N</i>-dimethyltryptammonium (DMALT) iodide |
| Authors of publication | Chadeayne, Andrew R.; Pham, Duyen N. K.; Golen, James A.; Manke, David R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 8 |
| Pages of publication | 1357 - 1360 |
| a | 7.4471 ± 0.0006 Å |
| b | 9.9016 ± 0.0009 Å |
| c | 22.052 ± 0.002 Å |
| α | 90° |
| β | 94.184 ± 0.003° |
| γ | 90° |
| Cell volume | 1621.7 ± 0.2 Å3 |
| Cell temperature | 303 ± 2 K |
| Ambient diffraction temperature | 303.22 K |
| Number of distinct elements | 4 |
| 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0501 |
| Weighted residual factors for all reflections included in the refinement | 0.0537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| 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. |
2243508.cif 2243508.hkl |
| 254582 | 2020-07-25 | cif/ hkl/ Adding structures of 2243508, 2243509 via cif-deposit CGI script. |
2243508.cif 2243508.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.