Information card for entry 7121095

Structure parameters

• Formula: C19 H18 O3
• Calculated formula: C19 H18 O3
• SMILES: C1(Cc2ccccc2O1)C(=C\c1ccccc1)/C(=O)OCC
• Title of publication: An elimination/Heck coupling/allylation cascade reaction: synthesis of 2,3-dihydrobenzofurans from allenoate adducts.
• Authors of publication: Yang, Jianguo; Mo, Hanjie; Wu, Haijian; Cao, Dongdong; Pan, Chengmin; Wang, Zhiming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1213 - 1216
• a: 6.776 ± 0.002 Å
• b: 10.643 ± 0.003 Å
• c: 11.371 ± 0.004 Å
• α: 90.537 ± 0.011°
• β: 106.826 ± 0.009°
• γ: 94.317 ± 0.008°
• Cell volume: 782.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1633
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No