Information card for entry 4033453

Structure parameters

• Formula: C20 H17 Br O4
• Calculated formula: C20 H17 Br O4
• SMILES: Brc1ccc2c(c1)C(=O)[C@]([C@H](C=C)c1ccccc1)(CC(=O)OC)O2.Brc1ccc2c(c1)C(=O)[C@@]([C@@H](C=C)c1ccccc1)(CC(=O)OC)O2
• Title of publication: N-Heterocyclic Carbene/Palladium Cascade Catalysis: Construction of 2,2-Disubstitiuted Benzofuranones from the Reaction of 3-(2-Formylphenoxy)propenoates with Allylic Esters.
• Authors of publication: Liu, Yu-Jie; Ding, Ya-Li; Niu, Shuang-Shuo; Ma, Jin-Tao; Cheng, Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 1913 - 1923
• a: 8.2565 ± 0.0002 Å
• b: 8.9113 ± 0.0002 Å
• c: 12.9798 ± 0.0003 Å
• α: 103.393 ± 0.002°
• β: 104.933 ± 0.002°
• γ: 101.202 ± 0.002°
• Cell volume: 864.27 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0287
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No