Information card for entry 2014118

Structure parameters

• Common name: 2-(6-bromo-pyridin-2-yl)-6-methyl-[1,3,6,2]dioxazaborocane
• Chemical name: 6a-(6-bromopyridin-2-yl)-3a-methyl-2,3,4,5-tetrahydro1,6-dioxa-3a-aza-6a- borapentalene
• Formula: C10 H14 B Br N2 O2
• Calculated formula: C10 H14 B Br N2 O2
• SMILES: Brc1nc(ccc1)B1OCCN(CCO1)C
• Title of publication: 2-(6-Bromopyridin-2-yl)-6-methyl-[1,3,6,2]dioxazaborocane, a new stable (pyridin-2-yl)boronic acid derivative
• 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: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o582 - o584
• a: 10.7716 ± 0.0012 Å
• b: 7.0104 ± 0.0007 Å
• c: 15.5546 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1174.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes