Information card for entry 4129169

Structure parameters

• Formula: C25 H23 Br O2
• Calculated formula: C25 H23 Br O2
• SMILES: Brc1ccc(C(=O)OC[C@](c2ccc(c3ccccc3)cc2)(/C=C/C)C)cc1
• 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: 10.40748 ± 0.00019 Å
• b: 18.4667 ± 0.0004 Å
• c: 11.24341 ± 0.00019 Å
• α: 90°
• β: 101.052 ± 0.0017°
• γ: 90°
• Cell volume: 2120.82 ± 0.07 ų
• Cell temperature: 295.9 ± 0.3 K
• Ambient diffraction temperature: 295.9 ± 0.3 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: 0.0553
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No