Information card for entry 1555056

Structure parameters

• Formula: C21 H22 O11
• Calculated formula: C21 H22 O11
• SMILES: O1[C@]2(O)C(=O)c3c(occ3C[C@@]2(OC)Oc2c(OC)cc3C(=O)O[C@](O)(c3c12)C)C.OC.O1[C@@]2(O)C(=O)c3c(occ3C[C@]2(OC)Oc2c(OC)cc3C(=O)O[C@@](O)(c3c12)C)C.OC
• Title of publication: Canescones A–E: aromatic polyketide dimers with PTP1B inhibitory activity from Penicillium canescens
• Authors of publication: Zang, Yi; Gong, Yi-Hua; Li, Xu-Wen; Li, Xiao-Nian; Liu, Jun-Jun; Chen, Chun-Mei; Zhou, Yuan; Gu, Liang-Hu; Luo, Zeng-Wei; Wang, Jian-Ping; Sun, Wei-Guang; Zhu, Hu-Cheng; Zhang, Yong-Hui
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3274
• a: 8.33914 ± 0.00003 Å
• b: 13.29606 ± 0.00005 Å
• c: 18.06836 ± 0.00008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2003.38 ± 0.014 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No