Information card for entry 1557646

Structure parameters

• Formula: C19 H19 Br O5
• Calculated formula: C19 H19 Br O5
• SMILES: Brc1cc2O[C@H]([C@@H](c2cc1OC)C(=O)OCC)c1ccc(OC)cc1.Brc1cc2O[C@@H]([C@H](c2cc1OC)C(=O)OCC)c1ccc(OC)cc1
• Title of publication: Radical α-addition involved electrooxidative [3 + 2] annulation of phenols and electron-deficient alkenes
• Authors of publication: Zhao, Qiang; Jin, Ji-Kang; Wang, Jie; Zhang, Feng-Lian; Wang, Yi-Feng
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3909 - 3913
• a: 8.9606 ± 0.0003 Å
• b: 9.9217 ± 0.0004 Å
• c: 11.8105 ± 0.0004 Å
• α: 72.29 ± 0.003°
• β: 88.75 ± 0.003°
• γ: 63.972 ± 0.004°
• Cell volume: 891.12 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No