Information card for entry 4105543

Structure parameters

• Formula: C24 H39 F N2 O9
• Calculated formula: C24 H39 F N2 O9
• SMILES: c1(c(cc(cc1OC)OC)OC)CNC(=O)[C@H](C[C@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)F.O
• 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: 5.8599 ± 0.0004 Å
• b: 12.7267 ± 0.0009 Å
• c: 19.2131 ± 0.0012 Å
• α: 105.576 ± 0.004°
• β: 90.305 ± 0.004°
• γ: 93.135 ± 0.004°
• Cell volume: 1377.87 ± 0.16 ų
• Cell temperature: 93 ± 1 K
• Ambient diffraction temperature: 93 ± 1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No