Information card for entry 2225228

Structure parameters

• Chemical name: 4-(3,3-Dimethylperhydro-1,3-oxazolo[3,4-<i>a</i>]pyridin-1-yl)-2,8- bis(trifluoromethyl)quinoline
• Formula: C20 H20 F6 N2 O
• Calculated formula: C20 H20 F6 N2 O
• SMILES: FC(F)(F)c1nc2c(c(c1)[C@@H]1OC(N3[C@@H]1CCCC3)(C)C)cccc2C(F)(F)F.FC(F)(F)c1nc2c(c(c1)[C@H]1OC(N3[C@H]1CCCC3)(C)C)cccc2C(F)(F)F
• Title of publication: 4-(3,3-Dimethylperhydro-1,3-oxazolo[3,4-<i>a</i>]pyridin-1-yl)-2,8-bis(trifluoromethyl)quinoline
• 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: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o700 - o701
• a: 8.4192 ± 0.0003 Å
• b: 9.1833 ± 0.0004 Å
• c: 12.4424 ± 0.0004 Å
• α: 87.912 ± 0.002°
• β: 86.666 ± 0.002°
• γ: 78.804 ± 0.002°
• Cell volume: 941.78 ± 0.06 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: 0.071
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes