Information card for entry 1568612

Structure parameters

• Formula: C9.714 H9.143 Br1.143 O1.143
• Calculated formula: C9.71429 H9.14286 Br1.14286 O1.14286
• Title of publication: Atroposelective brominations to access chiral biaryl scaffolds using high-valent Pd-catalysis.
• Authors of publication: Linde, Sif T.; Corti, Vasco; Lauridsen, Vibeke H.; Lamhauge, Johannes N.; Jørgensen, Karl Anker; Rezayee, Nomaan M.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3676 - 3681
• a: 10.6752 ± 0.0002 Å
• b: 11.971 ± 0.0004 Å
• c: 12.2865 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.13 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0319
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No