Information card for entry 1545164

Structure parameters

• Formula: C19 H20 O5
• Calculated formula: C19 H20 O5
• SMILES: Oc1cc2c(O[C@@]3([C@@H](Oc4c3cc(O)c(C)c4)[C@H]2C)CO)cc1C
• Title of publication: Catalytic Asymmetric Total Synthesis of (+)- and (−)-Paeoveitol via a Hetero-Diels‒Alder Reaction
• Authors of publication: Li, Tian-Ze; Geng, Chang-An; Yin, Xiu-Juan; Yang, Tong-Hua; Chen, Xing-Long; Huang, Xiao-Yan; Ma, Yun-Bao; Zhang, Xue-Mei; Chen, Ji-Jun
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 18.9838 ± 0.0007 Å
• b: 9.0762 ± 0.0003 Å
• c: 9.3006 ± 0.0003 Å
• α: 90°
• β: 97.114 ± 0.002°
• γ: 90°
• Cell volume: 1590.16 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.1469
• Weighted residual factors for significantly intense reflections: 0.3267
• Weighted residual factors for all reflections included in the refinement: 0.3289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.582
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No