Information card for entry 7116545

Structure parameters

• Formula: C21 H31 B N6 O9
• Calculated formula: C21 H31 B N6 O9
• SMILES: O1C(=O)C[N]2(CC(=O)O[B]12Cn1cnc2c(ncnc12)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C.O
• Title of publication: Facile synthesis of borofragments and their evaluation in activity-based protein profiling
• Authors of publication: Shinya Adachi; Armand B. Cognetta; Micah J. Niphakis; Zhi He; Adam Zajdlik; Jeffrey D. St. Denis; Conor C. G. Scully; Benjamin F. Cravatt; Andrei K. Yudin
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3608
• a: 19.2489 ± 0.0007 Å
• b: 7.1031 ± 0.0002 Å
• c: 20.6727 ± 0.0006 Å
• α: 90°
• β: 115.222 ± 0°
• γ: 90°
• Cell volume: 2557.04 ± 0.14 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No