Information card for entry 1553915

Structure parameters

• Formula: C29 H32 O3
• Calculated formula: C29 H32 O3
• SMILES: Oc1c(cc([C@H]2[C@@H](Oc3c2cccc3)C(=O)c2ccccc2)cc1C(C)(C)C)C(C)(C)C.Oc1c(cc([C@@H]2[C@H](Oc3c2cccc3)C(=O)c2ccccc2)cc1C(C)(C)C)C(C)(C)C
• Title of publication: 1,6-Conjugated addition-mediated [4 + 1] annulation: an approach to 2,3-dihydrobenzofurans
• Authors of publication: Liu, Lina; Yuan, Zhenbo; Pan, Rui; Zeng, Yuye; Lin, Aijun; Yao, Hequan; Huang, Yue
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 623
• a: 30.962 ± 0.005 Å
• b: 10.076 ± 0.0018 Å
• c: 20.18 ± 0.004 Å
• α: 90°
• β: 121.016 ± 0.004°
• γ: 90°
• Cell volume: 5395.5 ± 1.7 ų
• Cell temperature: 205 K
• Ambient diffraction temperature: 205 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: 0.11
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No