Information card for entry 2232721

Structure parameters

• Chemical name: Benzyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidine-1- carboxylate
• Formula: C25 H22 F6 N2 O3
• Calculated formula: C25 H22 F6 N2 O3
• SMILES: FC(F)(F)c1nc2c(c(c1)[C@@H](O)[C@H]1N(CCCC1)C(=O)OCc1ccccc1)cccc2C(F)(F)F.FC(F)(F)c1nc2c(c(c1)[C@H](O)[C@@H]1N(CCCC1)C(=O)OCc1ccccc1)cccc2C(F)(F)F
• Title of publication: Benzyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidine-1-carboxylate
• Authors of publication: de Souza, Marcus V. N.; Gonçalves, Raoni S. B.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3313 - o3314
• a: 12.7793 ± 0.0005 Å
• b: 13.997 ± 0.0007 Å
• c: 13.2188 ± 0.0009 Å
• α: 90°
• β: 109.999 ± 0.008°
• γ: 90°
• Cell volume: 2221.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes