Information card for entry 2013578

Structure parameters

• Chemical name: 2-bromo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Formula: C11 H15 B Br N O2
• Calculated formula: C11 H15 B Br N O2
• SMILES: Brc1cccc(n1)B1OC(C)(C)C(O1)(C)C
• Title of publication: 2-Bromo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine, a new unexpected bifunctional building block for combinatorial chemistry
• Authors of publication: Sopková-de Oliveira Santos, Jana; Bouillon, Alexandre; Lancelot, Jean-Charles; Rault, Sylvain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o596 - o597
• a: 6.4917 ± 0.0008 Å
• b: 12.327 ± 0.001 Å
• c: 15.844 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1267.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.154
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes