Information card for entry 7213256

Structure parameters

• Formula: C9 H9 F N2 O3
• Calculated formula: C9 H9 F N2 O3
• Title of publication: The preferred conformation of N-β-fluoroethylamides. Observation of the fluorine amide gauche effect
• Authors of publication: O’Hagan, David; Bilton, Clair; Howard, Judith A. K.; Knight, Lee; Tozer, David J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 605
• a: 9.9569 ± 0.0003 Å
• b: 20.4211 ± 0.0008 Å
• c: 4.6421 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 943.88 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No