Information card for entry 7246846

Structure parameters

• Chemical name: 1
• Formula: C32 H42 O4
• Calculated formula: C32 H42 O4
• SMILES: O(C(=O)C1=C(Oc2c(C1c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)cccc2)C1CCCCC1)CC
• 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: 18.6928 ± 0.0002 Å
• b: 14.6757 ± 0.0001 Å
• c: 21.8092 ± 0.0003 Å
• α: 90°
• β: 99.363 ± 0.001°
• γ: 90°
• Cell volume: 5903.21 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No