Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020110
Preview
| Coordinates | 2020110.cif |
|---|---|
| Structure factors | 2020110.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (<i>S</i>)-Amphetamine hydrochloride |
|---|---|
| Chemical name | (2<i>S</i>)-1-Phenylpropan-2-aminium chloride |
| Formula | C9 H14 Cl N |
| Calculated formula | C9 H14 Cl N |
| SMILES | [Cl-].[NH3+][C@@H](C)Cc1ccccc1 |
| Title of publication | The hydrochloride and hydrobromide salt forms of (S)-amphetamine |
| Authors of publication | Dennany, Lynn; Kennedy, Alan R.; Walker, Brandon |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| a | 5.6396 ± 0.0004 Å |
| b | 16.3917 ± 0.0011 Å |
| c | 16.9602 ± 0.0012 Å |
| α | 69.427 ± 0.004° |
| β | 89.995 ± 0.005° |
| γ | 87.286 ± 0.005° |
| Cell volume | 1465.98 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020110.cif 2020110.hkl |
| 181871 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01 |
2020110.cif 2020110.hkl |
| 158193 | 2015-09-21 | cif/ hkl/ Adding structures of 2020110, 2020111 via cif-deposit CGI script. |
2020110.cif 2020110.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.