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Information card for entry 2022229
Preview
| Coordinates | 2022229.cif |
|---|---|
| Structure factors | 2022229.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Ethyl (<i>E</i>)-4-(4-bromostyryl)-2-methylquinoline-3-carboxylate |
|---|---|
| Chemical name | Ethyl (<i>E</i>)-4-[2-(4-bromophenyl)ethenyl]-2-methylquinoline-3-carboxylate |
| Formula | C21 H18 Br N O2 |
| Calculated formula | C21 H18 Br N O2 |
| SMILES | n1c(c(c(c2ccccc12)/C=C/c1ccc(Br)cc1)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 | 9.5709 ± 0.0006 Å |
| b | 10.6119 ± 0.0007 Å |
| c | 18.2074 ± 0.001 Å |
| α | 90° |
| β | 90.939 ± 0.002° |
| γ | 90° |
| Cell volume | 1849 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0277 |
| Residual factor for significantly intense reflections | 0.0223 |
| Weighted residual factors for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
2022229.cif 2022229.hkl |
| 255313 | 2020-08-14 | cif/ hkl/ Adding structures of 2022225, 2022226, 2022227, 2022228, 2022229, 2022230 via cif-deposit CGI script. |
2022229.cif 2022229.hkl |
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Users of the data should acknowledge the original authors of the
structural data.