Information card for entry 2232722

Structure parameters

• Chemical name: <i>tert</i>-Butyl 2-{[2,8-bis(trifluoromethyl)quinolin-4- yl](hydroxy)methyl}piperidine-1-carboxylate
• Formula: C22 H24 F6 N2 O3
• Calculated formula: C22 H24 F6 N2 O3
• SMILES: O=C(N1CCCC[C@H]1[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidine-1-carboxylate
• Authors of publication: Gonçalves, Raoni S. B.; de Souza, Marcus V. N.; 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: o3315 - o3316
• a: 9.888 ± 0.003 Å
• b: 10.696 ± 0.003 Å
• c: 21.158 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2237.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes