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Information card for entry 2243965
Preview
| Coordinates | 2243965.cif |
|---|---|
| Structure factors | 2243965.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2,2-Trifluoro-1-(7-methylimidazo[1,2-<i>a</i>]pyridin-3-yl)ethan-1-one |
|---|---|
| Formula | C10 H7 F3 N2 O |
| Calculated formula | C10 H7 F3 N2 O |
| SMILES | FC(F)(F)C(=O)c1n2c(nc1)cc(cc2)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2,2,2-trifluoro-1-(7-methylimidazo[1,2-<i>a</i>]pyridin-3-yl)ethan-1-one |
| Authors of publication | Guseinov, Firudin I.; Kobrakov, Konstantin I.; Ugrak, Bogdan I.; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| Pages of publication | 12 - 17 |
| a | 5.4384 ± 0.0001 Å |
| b | 8.8298 ± 0.0002 Å |
| c | 10.0744 ± 0.0002 Å |
| α | 102.501 ± 0.002° |
| β | 96.764 ± 0.002° |
| γ | 91.415 ± 0.002° |
| Cell volume | 468.387 ± 0.017 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271670 (current) | 2022-01-01 | cif/ hkl/ Adding structures of 2243965 via cif-deposit CGI script. |
2243965.cif 2243965.hkl |
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Users of the data should acknowledge the original authors of the
structural data.