Information card for entry 4036888

Structure parameters

• Formula: C18 H18 O6
• Calculated formula: C18 H18 O6
• SMILES: O(C(=O)[C@@]12C=Cc3c(C1=C[C@@H](O)[C@H](O)[C@H]2C(=O)OC)cccc3)C.O(C(=O)[C@]12C=Cc3c(C1=C[C@H](O)[C@@H](O)[C@@H]2C(=O)OC)cccc3)C
• Title of publication: Cycloaddition Reaction of Vinylphenylfurans and Dimethyl Acetylenedicarboxylate to [8 + 2] Isomers via Tandem [4 + 2]/Diradical Alkene-Alkene Coupling/[1,3]-H Shift Reactions: Experimental Exploration and DFT Understanding of Reaction Mechanisms.
• Authors of publication: Chen, Kai; Wu, Feng; Ye, Lijuan; Tian, Zi-You; Yu, Zhi-Xiang; Zhu, Shifa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8155 - 8168
• a: 7.7687 ± 0.0004 Å
• b: 8.5018 ± 0.0005 Å
• c: 13.4014 ± 0.0008 Å
• α: 78.673 ± 0.005°
• β: 80.463 ± 0.005°
• γ: 63.227 ± 0.005°
• Cell volume: 771.83 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No