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Information card for entry 4519499
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| Coordinates | 4519499.cif |
|---|---|
| Structure factors | 4519499.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-methoxy-1,3-benzothiazol-2-amine |
|---|---|
| Formula | C8 H8 N2 O S |
| Calculated formula | C8 H8 N2 O S |
| Title of publication | ArOCF3, ArOCHF2, ArOCH2F, and ArOCH3: What the F Does to Control the Crystallization of Riluzole and Analogous Fluoromethyl Ethers |
| Authors of publication | Abdel Rahman Al Ahmad; Thierry Maris; James D. Wuest |
| Journal of publication | Crystal growth & Design |
| Year of publication | 2025 |
| Journal volume | 25 |
| Pages of publication | 6408 - 6420 |
| a | 15.1046 ± 0.0006 Å |
| b | 6.7053 ± 0.0002 Å |
| c | 16.6877 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1690.14 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0439 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302006 (current) | 2025-09-04 | cif/ hkl/ Adding structures of 4519499 via cif-deposit CGI script. |
4519499.cif 4519499.hkl |
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