Information card for entry 4036475

Structure parameters

• Chemical name: Ethyl 4-hydroxy-5-methyl quinolinium chloride 3-carboxylate
• 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 ų
• 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