Information card for entry 4125286

Structure parameters

• Formula: C18 H17 Br O2
• Calculated formula: C18 H17 Br O2
• Title of publication: Enantioselective Formation of All-Carbon Quaternary Centers via C-H Functionalization of Methanol: Iridium-Catalyzed Diene Hydrohydroxymethylation.
• Authors of publication: Nguyen, Khoa D.; Herkommer, Daniel; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 43
• Pages of publication: 14210 - 14213
• a: 9.87 ± 0.002 Å
• b: 33.746 ± 0.004 Å
• c: 9.87 ± 0.002 Å
• α: 90°
• β: 106.454 ± 0.003°
• γ: 90°
• Cell volume: 3152.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No