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Information card for entry 2022230
Preview
| Coordinates | 2022230.cif |
|---|---|
| Structure factors | 2022230.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Ethyl (<i>E</i>)-2-methyl-4-[4-(trifluoromethyl)styryl]quinoline-3-carboxylate |
|---|---|
| Chemical name | Ethyl (<i>E</i>)-2-methyl-4-{2-[4-(trifluoromethyl)phenyl]ethenyl}quinoline-3-carboxylate |
| Formula | C22 H18 F3 N O2 |
| Calculated formula | C22 H18 F3 N O2 |
| SMILES | n1c(c(c(c2ccccc12)/C=C/c1ccc(cc1)C(F)(F)F)C(=O)OCC)C |
| Title of publication | 4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry |
| Authors of publication | Rodríguez, Diego; Guerrero, Sergio Andrés; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| a | 8.7465 ± 0.001 Å |
| b | 9.9436 ± 0.0011 Å |
| c | 11.1116 ± 0.0011 Å |
| α | 105.446 ± 0.004° |
| β | 99.763 ± 0.004° |
| γ | 97.204 ± 0.004° |
| Cell volume | 903.08 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0571 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022230.cif 2022230.hkl |
| 255313 | 2020-08-14 | cif/ hkl/ Adding structures of 2022225, 2022226, 2022227, 2022228, 2022229, 2022230 via cif-deposit CGI script. |
2022230.cif 2022230.hkl |
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Users of the data should acknowledge the original authors of the
structural data.