Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021694
Preview
| Coordinates | 2021694.cif |
|---|---|
| Structure factors | 2021694.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium chloride |
|---|---|
| Formula | C8 H6 Cl F3 N2 O S |
| Calculated formula | C8 H6 Cl F3 N2 O S |
| SMILES | s1c2c([nH+]c1N)ccc(OC(F)(F)F)c2.[Cl-] |
| Title of publication | Crystal structure analysis of the biologically active drug molecule riluzole and riluzolium chloride |
| Authors of publication | Mondal, Pradip Kumar; T, Athulbabu; Rao, Varun; Chopra, Deepak |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| Pages of publication | 1084 |
| a | 15.737 ± 0.008 Å |
| b | 8.526 ± 0.004 Å |
| c | 7.761 ± 0.004 Å |
| α | 90° |
| β | 100.45 ± 0.02° |
| γ | 90° |
| Cell volume | 1024 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1174 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.1568 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216703 (current) | 2019-07-03 | cif/ hkl/ Adding structures of 2021694, 2021695 via cif-deposit CGI script. |
2021694.cif 2021694.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.