Information card for entry 4135236

Structure parameters

• Formula: C18 H15 Br O2
• Calculated formula: C18 H15 Br O2
• Title of publication: Remote sp² C-H Carboxylation via Catalytic 1,4-Ni Migration with CO₂.
• Authors of publication: Börjesson, Marino; Janssen-Müller, Daniel; Sahoo, Basudev; Duan, Yaya; Wang, Xueqiang; Martin, Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 38
• Pages of publication: 16234 - 16239
• a: 16.0766 ± 0.0006 Å
• b: 8.861 ± 0.0003 Å
• c: 10.0045 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1425.19 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No