Information card for entry 4118281

Structure parameters

• Formula: C20 H24 F4 N2 O4
• Calculated formula: C20 H24 F4 N2 O4
• SMILES: O(c1ccc(C(F)(F)F)cc1NC(=O)CF)C[C@H]1N(CCC1)C(=O)OC(C)(C)C.CCOC(=O)C
• 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: 5.5639 ± 0.0002 Å
• b: 16.0755 ± 0.0005 Å
• c: 26.6196 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2380.92 ± 0.14 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2438
• Weighted residual factors for all reflections included in the refinement: 0.2538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No