Information card for entry 7213172

Structure parameters

• Chemical name: N-fluoroacetyl-(S)-phenylalanine
• Formula: C11 H12 F N O3
• Calculated formula: C11 H12 F N O3
• Title of publication: The preferred conformation of α-fluoroamides
• Authors of publication: Banks, John W.; Batsanov, Andrei S.; Howard, Judith A. K.; O’Hagan, David; Rzepa, Henry S.; Martin-Santamaria, Sonsoles
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 2409
• a: 9.366 ± 0.001 Å
• b: 16.003 ± 0.002 Å
• c: 7.598 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1138.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.0784
• Goodness-of-fit parameter for all reflections: 1.097
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No