Information card for entry 1501652

Structure parameters

• Formula: C19 H27 Al F N3 O7
• Calculated formula: C19 H27 Al F N3 O7
• SMILES: [Al]1234(F)OC(=O)C[N]52CC[N]3(CC[N]4(CC5)Cc2ccc(cc2)CC(=O)O)CC(=O)O1.O
• Title of publication: High-yielding aqueous 18F-labeling of peptides via Al18F chelation.
• Authors of publication: D'Souza, Christopher A; McBride, William J.; Sharkey, Robert M.; Todaro, Louis J.; Goldenberg, David M.
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2011
• Journal volume: 22
• Journal issue: 9
• Pages of publication: 1793 - 1803
• a: 20.463 ± 0.004 Å
• b: 8.495 ± 0.0017 Å
• c: 12.692 ± 0.003 Å
• α: 90°
• β: 107.52 ± 0.03°
• γ: 90°
• Cell volume: 2103.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No