Information card for entry 7059642

Structure parameters

• Formula: C21 H30 N2 O7 S
• Calculated formula: C21 H30 N2 O7 S
• SMILES: C(#N)[C@@H](C[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(cc1)C
• Title of publication: Design, synthesis and evaluation of a novel glutamine derivative (2S,4R)-2-amino-4-cyano-4-[18F]fluorobutanoic acid
• Authors of publication: Liu, Song; Wu, Renbo; Sun, Yuli; Ploessl, Karl; Zhang, Yan; Liu, Yajing; Wu, Zehui; Zhu, Lin; Kung, Hank F.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 21
• Pages of publication: 9109 - 9117
• a: 5.9695 ± 0.0002 Å
• b: 10.9627 ± 0.0003 Å
• c: 36.0572 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2359.65 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No