Information card for entry 2231902

Structure parameters

• Chemical name: (<i>R</i>*,<i>S</i>*)-(±)-1-(2-{[2,8-Bis(trifluoromethyl)quinolin- 4-yl](hydroxy)methyl}piperidin-1-yl)ethanone methanol monosolvate
• Formula: C20 H22 F6 N2 O3
• Calculated formula: C20 H22 F6 N2 O3
• SMILES: FC(F)(F)c1nc2c(c(c1)[C@@H](O)[C@H]1N(CCCC1)C(=O)C)cccc2C(F)(F)F.OC.FC(F)(F)c1nc2c(c(c1)[C@H](O)[C@@H]1N(CCCC1)C(=O)C)cccc2C(F)(F)F.OC
• Title of publication: (<i>R</i>*,<i>S</i>*)-(±)-1-(2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-yl)ethanone methanol monosolvate
• Authors of publication: Gonçalves, Raoni S. B.; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2714 - o2715
• a: 9.4719 ± 0.0002 Å
• b: 10.1223 ± 0.0003 Å
• c: 11.9227 ± 0.0003 Å
• α: 114.567 ± 0.001°
• β: 90.343 ± 0.002°
• γ: 102.795 ± 0.002°
• Cell volume: 1007.61 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1103
• 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: No
• Has Fobs: Yes