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Information card for entry 2021526
Preview
| Coordinates | 2021526.cif |
|---|---|
| Structure factors | 2021526.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Fluoro-<i>N</i>-(3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-5-yl)benzamide |
|---|---|
| Formula | C10 H9 F N4 O S |
| Calculated formula | C10 H9 F N4 O S |
| SMILES | S(C)c1n[nH]c(n1)NC(=O)c1c(F)cccc1 |
| Title of publication | Catalyst- and solvent-free synthesis of 2-fluoro-<i>N</i>-(3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-5-yl)benzamide through a microwave-assisted Fries rearrangement: X-ray structural and theoretical studies |
| Authors of publication | Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Becerra, Diana; Castillo, Juan-Carlos; Kennedy, Alan R.; Macías, Mario A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 5.0509 ± 0.0011 Å |
| b | 26.64 ± 0.005 Å |
| c | 8.0251 ± 0.0016 Å |
| α | 90° |
| β | 94.12 ± 0.02° |
| γ | 90° |
| Cell volume | 1077 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1032 |
| Residual factor for significantly intense reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.2253 |
| Weighted residual factors for all reflections included in the refinement | 0.2371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213850 (current) | 2019-02-26 | cif/ hkl/ Adding structures of 2021525, 2021526 via cif-deposit CGI script. |
2021526.cif 2021526.hkl |
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Users of the data should acknowledge the original authors of the
structural data.