Information card for entry 1555182

Structure parameters

• Formula: C25 H18 O5
• Calculated formula: C25 H18 O5
• SMILES: O1c2c([C@H](c3ccc(OC)cc3)[C@@]31C(=O)c1c(cc(cc1)C)C3)cc1OCOc1c2
• Title of publication: Asymmetric synthesis of spiro-structural 2,3-dihydrobenzofurans via the bifunctional phosphonium salt-promoted [4 + 1] cyclization of ortho-quinone methides with α-bromoketones
• Authors of publication: Zhang, Song; Yu, Xiaojun; Pan, Jianke; Jiang, Chunhui; Zhang, Hongsu; Wang, Tianli
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 3799
• a: 11.6007 ± 0.0008 Å
• b: 5.7368 ± 0.0005 Å
• c: 15.0074 ± 0.001 Å
• α: 90°
• β: 101.62 ± 0.007°
• γ: 90°
• Cell volume: 978.29 ± 0.13 ų
• Cell temperature: 293.8 ± 0.4 K
• Ambient diffraction temperature: 293.8 ± 0.4 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: 0.0635
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No