Information card for entry 4022213

Structure parameters

• Chemical name: 2-bromo-5-pyridine boronoc acid
• Formula: C5 H5 B Br N O2
• Calculated formula: C5 H5 B Br N O2
• SMILES: Brc1ncc(B(O)O)cc1
• Title of publication: Functionalized Pyridylboronic Acids and Their Suzuki Cross-Coupling Reactions To Yield Novel Heteroarylpyridines
• Authors of publication: Paul R. Parry; Changsheng Wang; Andrei S. Batsanov; Martin R. Bryce; Brian Tarbit
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 7541 - 7543
• a: 7.535 ± 0.002 Å
• b: 6.941 ± 0.001 Å
• c: 13.877 ± 0.003 Å
• α: 90°
• β: 96.81 ± 0.04°
• γ: 90°
• Cell volume: 720.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No