Information card for entry 2241700

Structure parameters

• Chemical name: 2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium (+)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• Formula: C27 H25 F9 N2 O4
• Calculated formula: C27 H25 F9 N2 O4
• SMILES: FC(F)(F)c1cccc2c(cc(nc12)C(F)(F)F)[C@@H](O)[C@H]1[NH2+]CCCC1.FC(F)(F)c1cccc2c(cc(nc12)C(F)(F)F)[C@H](O)[C@@H]1[NH2+]CCCC1.FC(F)(F)[C@](OC)(C(=O)[O-])c1ccccc1.FC(F)(F)[C@](OC)(C(=O)[O-])c1ccccc1
• Title of publication: A kryptoracemic salt: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium (+)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• Authors of publication: Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 872 - 877
• a: 7.521 ± 0.0001 Å
• b: 13.3056 ± 0.0003 Å
• c: 14.8445 ± 0.0004 Å
• α: 69.283 ± 0.001°
• β: 76.336 ± 0.002°
• γ: 85.759 ± 0.002°
• Cell volume: 1350.06 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes