Information card for entry 4118286

Structure parameters

• Formula: C8 H7 F2 N O
• Calculated formula: C8 H7 F2 N O
• SMILES: FC(F)C(=O)Nc1ccccc1
• 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: 15.8014 ± 0.0006 Å
• b: 10.5452 ± 0.0003 Å
• c: 9.517 ± 0.0003 Å
• α: 90°
• β: 102.319 ± 0.004°
• γ: 90°
• Cell volume: 1549.29 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9835
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No