Information card for entry 4118282

Structure parameters

• Formula: C15 H16 F4 N2 O3
• Calculated formula: C15 H16 F4 N2 O3
• 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: 7.415 ± 0.006 Å
• b: 18.273 ± 0.016 Å
• c: 22.36 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3030 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections: 0.1705
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9169
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No