Information card for entry 2013131

Structure parameters

• Chemical name: (6-bromopyridin-3-yl)boronic acid
• Formula: C5 H5 B Br N O2
• Calculated formula: C5 H5 B Br N O2
• SMILES: Brc1ncc(cc1)B(O)O
• Title of publication: 2-(6-Bromopyridin-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane and (6-bromopyridin-3-yl)boronic acid, new bifunctional building blocks for combinatorial chemistry
• Authors of publication: Sopková-de Oliveira Santos, Jana; Lancelot, Jean-Charles; Bouillon, Alexandre; Rault, Sylvain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o111 - o113
• a: 7.4991 ± 0.0009 Å
• b: 6.9178 ± 0.0005 Å
• c: 13.8251 ± 0.0015 Å
• α: 90°
• β: 96.574 ± 0.012°
• γ: 90°
• Cell volume: 712.49 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.099
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes