Information card for entry 7101338

Structure parameters

• Formula: C18 H19 B Br2 O2
• Calculated formula: C18 H19 B Br2 O2
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(Br)cc(Br)c1c1ccccc1
• Title of publication: An alkynylboronic ester cycloaddition route to functionalised aromatic boronic esters
• Authors of publication: Patrick M. Delaney; Jane E. Moore; Joseph P. A. Harrity
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 31
• a: 11.074 ± 0.002 Å
• b: 11.835 ± 0.002 Å
• c: 15.537 ± 0.003 Å
• α: 87.05 ± 0.03°
• β: 86.8 ± 0.03°
• γ: 63.69 ± 0.03°
• Cell volume: 1821.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0577
• 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