Information card for entry 1552499

Structure parameters

• Formula: C18 H16 B N3 O4
• Calculated formula: C18 H16 B N3 O4
• SMILES: O=C1N2B(OC[C@@H]1NC(=O)OCc1ccccc1)c1c(C=N2)cccc1
• Title of publication: β-Hydroxy-Stabilized Boron-Nitrogen Heterocycles Enable Rapid and Efficient C-Terminal Protein Modification.
• Authors of publication: Gu, Han; Ghosh, Saptarshi; Staples, Richard J.; Bane, Susan L.
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2019
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2604 - 2613
• a: 11.2033 ± 0.0001 Å
• b: 8.9094 ± 0.0001 Å
• c: 16.9484 ± 0.0002 Å
• α: 90°
• β: 92.877 ± 0.001°
• γ: 90°
• Cell volume: 1689.57 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No