Information card for entry 4032932

Structure parameters

• Formula: C24 H23 O8.5
• Calculated formula: C24 H23 O8.5
• SMILES: O1COc2c1cc1C(=O)C(=COc1c2)Cc1cc(OC)c(OC)cc1/C=C/C(=O)OC.OCC
• Title of publication: Synthesis of 3-(2-Olefinbenzyl)-4H-chromen-4-one through Cyclobenzylation and Catalytic C-H Bond Functionalization Using Palladium(II).
• Authors of publication: Lin, Yu-Feng; Fong, Chi; Peng, Wan-Ling; Tang, Kuei-Chien; Liang, Yi-En; Li, Wen-Tai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 10855 - 10865
• a: 14.0786 ± 0.0004 Å
• b: 13.1662 ± 0.0004 Å
• c: 12.1197 ± 0.0004 Å
• α: 90°
• β: 102.656 ± 0.003°
• γ: 90°
• Cell volume: 2191.94 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No