Information card for entry 4118280

Structure parameters

• Formula: C15 H18 F4 N2 O2
• Calculated formula: C15 H18 F4 N2 O2
• SMILES: FC(F)(c1ccc(OC[C@H]2N(CCC2)C)c(NC(=O)CF)c1)F
• Title of publication: Can a C-H...O Interaction Be a Determinant of Conformation?
• Authors of publication: Christopher R. Jones; Pranjal K. Baruah; Amber L. Thompson; Steve Scheiner; Martin D. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12064 - 12071
• a: 7.0555 ± 0.0002 Å
• b: 17.1622 ± 0.0006 Å
• c: 13.3154 ± 0.0004 Å
• α: 90°
• β: 101.11 ± 0.002°
• γ: 90°
• Cell volume: 1582.12 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No