Information card for entry 7246845

Structure parameters

• Chemical name: 1
• Formula: C27 H34 O5
• Calculated formula: C27 H34 O5
• SMILES: Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)[C@H]1c2c(OC(=O)[C@@H]1C(=O)OC(C)C)cccc2.Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)[C@@H]1c2ccccc2OC(=O)[C@H]1C(=O)OC(C)C
• Title of publication: Synthesis of 4-aryl-3,4-dihydrocoumarins and 4-aryl-4H-chromenes via Er(OTf)3-catalyzed cascade reactions of p-quinone methides with 1,3-dicarbonyl compounds
• Authors of publication: Bao, Xiaobo; Yu, Wei; Wang, Lilin; Dong, Xu; Wang, Guoli; Chen, Weilin; Li, Fei; Chen, Dongyin
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 15942 - 15946
• a: 11.4572 ± 0.0004 Å
• b: 18.7701 ± 0.0007 Å
• c: 11.9458 ± 0.0005 Å
• α: 90°
• β: 98.041 ± 0.004°
• γ: 90°
• Cell volume: 2543.72 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2223
• Weighted residual factors for all reflections included in the refinement: 0.2385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No