Information card for entry 7213255

Structure parameters

• Formula: C9 H8 F N3 O5
• Calculated formula: C9 H8 F N3 O5
• SMILES: c1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)NCCF
• 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: 10.114 ± 0.002 Å
• b: 4.824 ± 0.001 Å
• c: 20.996 ± 0.004 Å
• α: 90°
• β: 93.6 ± 0.03°
• γ: 90°
• Cell volume: 1022.4 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No