Information card for entry 1507994

Structure parameters

• Formula: C26 H29 B2 Br N2 O4
• Calculated formula: C26 H29 B2 Br N2 O4
• SMILES: Brc1c(COC(=O)C[C@@H](B2OC(C(O2)(C)C)(C)C)B2Nc3c4c(N2)cccc4ccc3)cccc1
• Title of publication: Enantioselective preparation and chemoselective cross-coupling of 1,1-diboron compounds.
• Authors of publication: Lee, Jack Chang Hung; McDonald, Robert; Hall, Dennis G.
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 894 - 899
• a: 9.058 ± 0.002 Å
• b: 9.824 ± 0.002 Å
• c: 14.734 ± 0.003 Å
• α: 98.499 ± 0.002°
• β: 96.322 ± 0.002°
• γ: 92.204 ± 0.003°
• Cell volume: 1286.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No