Information card for entry 4033451

Structure parameters

• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: O1c2ccccc2C(=O)[C@H](CC(=O)OC)[C@H]1/C=C/c1ccccc1.O1c2ccccc2C(=O)[C@@H](CC(=O)OC)[C@@H]1/C=C/c1ccccc1
• 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: 5.48695 ± 0.00006 Å
• b: 21.501 ± 0.0003 Å
• c: 13.58645 ± 0.00016 Å
• α: 90°
• β: 95.1653 ± 0.0011°
• γ: 90°
• Cell volume: 1596.35 ± 0.03 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No