Information card for entry 4129170

Structure parameters

• Formula: C26 H25 Br O2
• Calculated formula: C26 H25 Br O2
• SMILES: Brc1ccc(cc1)C(=O)OC[C@@](/C=C/C)(C(c1ccccc1)c1ccccc1)C
• Title of publication: Highly Selective and Catalytic Generation of Acyclic Quaternary Carbon Stereocenters via Functionalization of 1,3-Dienes with CO₂.
• Authors of publication: Chen, Xiao-Wang; Zhu, Lei; Gui, Yong-Yuan; Jing, Ke; Jiang, Yuan-Xu; Bo, Zhi-Yu; Lan, Yu; Li, Jing; Yu, Da-Gang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 47
• Pages of publication: 18825 - 18835
• a: 14.6595 ± 0.0006 Å
• b: 9.9009 ± 0.0003 Å
• c: 16.7124 ± 0.001 Å
• α: 90°
• β: 110.621 ± 0.006°
• γ: 90°
• Cell volume: 2270.3 ± 0.2 ų
• Cell temperature: 294.2 ± 0.6 K
• Ambient diffraction temperature: 294.2 ± 0.6 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No