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Information card for entry 4036475
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Coordinates | 4036475.cif |
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Original paper (by DOI) | HTML |
Chemical name | Ethyl 4-hydroxy-5-methyl quinolinium chloride 3-carboxylate |
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Formula | C13 H14 Cl N O3 |
Calculated formula | C13 H14 Cl N O3 |
Title of publication | Quinolone-Hydroxyquinoline Tautomerism in Quinolone 3-Esters. Preserving the 4-Oxoquinoline Structure To Retain Antimalarial Activity. |
Authors of publication | Horta, Pedro; Kuş, Nihal; Henriques, Marta Sofia C.; Paixão, José A; Coelho, Lis; Nogueira, Fátima; O'Neill, Paul M; Fausto, Rui; Cristiano, Maria Lurdes Santos |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 24 |
Pages of publication | 12244 - 12257 |
a | 7.2031 ± 0.0005 Å |
b | 9.4082 ± 0.0005 Å |
c | 10.7921 ± 0.0007 Å |
α | 76.882 ± 0.002° |
β | 77.792 ± 0.003° |
γ | 71.232 ± 0.002° |
Cell volume | 666.76 ± 0.07 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1271 |
Residual factor for significantly intense reflections | 0.0559 |
Weighted residual factors for significantly intense reflections | 0.1377 |
Weighted residual factors for all reflections included in the refinement | 0.1661 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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