Information card for entry 7157762

Structure parameters

• Formula: C26 H21 Br O5
• Calculated formula: C26 H21 Br O5
• SMILES: Brc1ccc(C(=O)Oc2c(cc3[C@@H]([C@H](Oc3c2)c2cc3OCOc3cc2)C)CC=C)cc1.Brc1ccc(C(=O)Oc2c(cc3[C@H]([C@@H](Oc3c2)c2cc3OCOc3cc2)C)CC=C)cc1
• Title of publication: Burchellin and its stereoisomers: total synthesis, structural elucidation and antiviral activity
• Authors of publication: Wang, Ru-Bing; Ren, Xiao-Dong; He, Jie; Zhu, Shan-Shan; Xie, Hui-Ru; Su, Guo-Zhu; Ma, Shuang-Gang; Yu, Shi-Shan
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 44
• Pages of publication: 9081 - 9087
• a: 11.6835 ± 0.0005 Å
• b: 10.2297 ± 0.0004 Å
• c: 18.6723 ± 0.0004 Å
• α: 90°
• β: 101.857 ± 0.002°
• γ: 90°
• Cell volume: 2184.07 ± 0.14 ų
• Cell temperature: 109.4 ± 0.2 K
• Ambient diffraction temperature: 109.4 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No