Information card for entry 7152597

Structure parameters

• Formula: C15 H20 B Br O2
• Calculated formula: C15 H20 B Br O2
• SMILES: Brc1ccc(cc1)/C=C(/B1OC(C(O1)(C)C)(C)C)C
• Title of publication: CuCl-K(2)CO(3)-catalyzed highly selective borylcupration of internal alkynes - ligand effect.
• Authors of publication: Yuan, Weiming; Ma, Shengming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 36
• Pages of publication: 7266 - 7268
• a: 10.0397 ± 0.0008 Å
• b: 7.5575 ± 0.0006 Å
• c: 20.5113 ± 0.0015 Å
• α: 90°
• β: 97.104 ± 0.002°
• γ: 90°
• Cell volume: 1544.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No