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Information card for entry 2238931
Preview
| Coordinates | 2238931.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-[2-(4-Carboxyphenyl)ethenyl]-8-hydroxyquinolin-1-ium chloride ethanol monosolvate |
|---|---|
| Formula | C20 H20 Cl N O4 |
| Calculated formula | C20 H20 Cl N O4 |
| SMILES | Oc1cccc2ccc([nH+]c12)/C=C/c1ccc(cc1)C(=O)O.[Cl-].OCC |
| Title of publication | (<i>E</i>)-2-[2-(4-Carboxyphenyl)ethenyl]-8-hydroxyquinolin-1-ium chloride ethanol monosolvate |
| Authors of publication | Schulze, Mathias M.; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1773 - o1774 |
| a | 9.6841 ± 0.0002 Å |
| b | 9.703 ± 0.0002 Å |
| c | 10.8456 ± 0.0003 Å |
| α | 67.516 ± 0.001° |
| β | 74.957 ± 0.001° |
| γ | 86.249 ± 0.001° |
| Cell volume | 908.72 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0638 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1384 |
| Weighted residual factors for all reflections included in the refinement | 0.1469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238931.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238931.cif |
| 92360 | 2014-01-12 | cif/ Adding structures of 2238931 via cif-deposit CGI script. |
2238931.cif |
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Users of the data should acknowledge the original authors of the
structural data.