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Information card for entry 2021695
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| Coordinates | 2021695.cif |
|---|---|
| Structure factors | 2021695.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-(Trifluoromethoxy)-1,3-benzothiazol-2-amine |
|---|---|
| Formula | C8 H5 F3 N2 O S |
| Calculated formula | C8 H5 F3 N2 O S |
| SMILES | s1c(N)nc2c1cc(OC(F)(F)F)cc2 |
| 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 | 8.0824 ± 0.0019 Å |
| b | 11.788 ± 0.003 Å |
| c | 19.745 ± 0.005 Å |
| α | 78.449 ± 0.009° |
| β | 84.378 ± 0.008° |
| γ | 89.318 ± 0.009° |
| Cell volume | 1834.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1022 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2021695.cif 2021695.hkl |
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Users of the data should acknowledge the original authors of the
structural data.