Information card for entry 4105540

Structure parameters

• Formula: C5 H9 F N2 O3
• Calculated formula: C5 H9 F N2 O3
• SMILES: F[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)N
• Title of publication: Synthesis of Optically Pure 4-Fluoro-Glutamines as Potential Metabolic Imaging Agents for Tumors
• Authors of publication: Wenchao Qu; Zhihao Zha; Karl Ploessl; Brian P. Lieberman; Lin Zhu; David R. Wise; Craig B. Thompson; Hank F. Kung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1122 - 1133
• a: 4.999 ± 0.0012 Å
• b: 9.208 ± 0.003 Å
• c: 16.145 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 743.2 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0297
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No