Information card for entry 1555057

Structure parameters

• Formula: C21 H22 O11
• Calculated formula: C21 H22 O11
• SMILES: O1[C@@]2(OC)Cc3c(c(oc3)C)C(=O)[C@@]2(Oc2c1c(OC)cc1C(=O)O[C@](O)(c21)C)O.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: 8.2302 ± 0.0004 Å
• b: 14.4554 ± 0.0006 Å
• c: 16.2394 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1932.01 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No