Information card for entry 2022230

Structure parameters

• 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 ų
• 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