Information card for entry 1546469

Structure parameters

• Formula: C17 H18 B N O3
• Calculated formula: C17 H18 B N O3
• SMILES: c12ccccc1C=N(C(C)(C)C)=[O][B]12Oc2ccccc2O1
• Title of publication: Boronic Acid Mediated Coupling of Catechols and N-Hydroxylamines: A Bioorthogonal Reaction to Label Peptides.
• Authors of publication: Meadows, Margaret K.; Roesner, Emily K.; Lynch, Vincent M.; James, Tony D.; Anslyn, Eric V.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3179 - 3182
• a: 22.032 ± 0.004 Å
• b: 6.0534 ± 0.001 Å
• c: 22.854 ± 0.004 Å
• α: 90°
• β: 104.357 ± 0.004°
• γ: 90°
• Cell volume: 2952.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No