Information card for entry 2230672

Structure parameters

• Chemical name: 2-{1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-3,5,6,7,8,8a-hexahydro- 1<i>H</i>-1,3-oxazolo[3,4-<i>a</i>]pyridin-3-yl}phenol
• Formula: C24 H20 F6 N2 O2
• Calculated formula: C24 H20 F6 N2 O2
• SMILES: FC(F)(F)c1nc2c(c(c1)[C@H]1O[C@H](N3[C@H]1CCCC3)c1c(O)cccc1)cccc2C(F)(F)F.FC(F)(F)c1nc2c(c(c1)[C@@H]1O[C@@H](N3[C@@H]1CCCC3)c1c(O)cccc1)cccc2C(F)(F)F
• Title of publication: 2-{1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-3,5,6,7,8,8a-hexahydro-1<i>H</i>-1,3-oxazolo[3,4-<i>a</i>]pyridin-3-yl}phenol
• Authors of publication: Gonçalves, Raoni S. B.; Kaiser, Carlos R.; 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: 7
• Pages of publication: o1656 - o1657
• a: 27.2766 ± 0.0011 Å
• b: 34.1005 ± 0.0009 Å
• c: 9.4431 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8783.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes