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Information card for entry 7064325
Preview
| Coordinates | 7064325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Z)-3-(butylamino)-4,4,4-trifluoro-1-(2-hydroxy-5-nitrophenyl)but-2-en-1-one |
|---|---|
| Formula | C14 H15 F3 N2 O4 |
| Calculated formula | C14 H15 F3 N2 O4 |
| Title of publication | Hydrogen bonding and charge transfer in trifluoromethylated β-aminoenones: a combined experimental and theoretical study |
| Authors of publication | Jios, Eliana; Salvador Vallejo, Lorena E.; Echeverría, Gustavo A.; Piro, Oscar E.; Jios, Jorge L.; Naso, Luciana G.; Ulic, Sonia E. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2026 |
| Journal volume | 50 |
| Journal issue | 4 |
| Pages of publication | 1809 - 1823 |
| a | 5.385 ± 0.0006 Å |
| b | 10.5397 ± 0.0009 Å |
| c | 14.0749 ± 0.0014 Å |
| α | 87.615 ± 0.007° |
| β | 82.484 ± 0.009° |
| γ | 78.659 ± 0.008° |
| Cell volume | 776.41 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 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 | 0.1587 |
| Residual factor for significantly intense reflections | 0.078 |
| Weighted residual factors for significantly intense reflections | 0.2149 |
| Weighted residual factors for all reflections included in the refinement | 0.2887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 304787 (current) | 2026-03-04 | cif/ Adding structures of 7064325, 7064326 via cif-deposit CGI script. |
7064325.cif |
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Users of the data should acknowledge the original authors of the
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