Information card for entry 2227654

Structure parameters

• Chemical name: 2-Fluoro-L-histidine
• Formula: C6 H8 F N3 O2
• Calculated formula: C6 H8 F N3 O2
• SMILES: C(=O)([C@H](Cc1c[nH]c(F)n1)N)O
• Title of publication: 2-Fluoro-<small>L</small>-histidine
• Authors of publication: Andra, Kiran K.; Bullinger, John C.; Bann, James G.; Eichhorn, David M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2713
• a: 5.188 ± 0.0003 Å
• b: 7.348 ± 0.0005 Å
• c: 18.7169 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 713.51 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes