Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022454
Preview
| Coordinates | 2022454.cif |
|---|---|
| Structure factors | 2022454.hkl |
| Original IUCr paper | HTML |
| Common name | 5-Methoxytryptammonium chloride |
|---|---|
| Chemical name | 2-(5-Methoxy-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride |
| Formula | C11 H15 Cl N2 O |
| Calculated formula | C11 H15 Cl N2 O |
| SMILES | [Cl-].O(c1ccc2[nH]cc(c2c1)CC[NH3+])C |
| Title of publication | The crystalline forms of nine hydrochloride salts of substituted tryptamines |
| Authors of publication | Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| a | 14.6858 ± 0.0008 Å |
| b | 8.3613 ± 0.0004 Å |
| c | 9.7878 ± 0.0005 Å |
| α | 90° |
| β | 102.742 ± 0.002° |
| γ | 90° |
| Cell volume | 1172.27 ± 0.1 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269100 (current) | 2021-09-11 | cif/ hkl/ Adding structures of 2022452, 2022453, 2022454, 2022455, 2022456, 2022457, 2022458, 2022459, 2022460 via cif-deposit CGI script. |
2022454.cif 2022454.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.