Information card for entry 1555054

Structure parameters

• Formula: C21 H22 O10
• Calculated formula: C21 H22 O10
• SMILES: Cc1c2C(=O)[C@]3([C@@](Cc2co1)(OC)Oc1c(O3)c2C(=O)C[C@@H](c2cc1OC)O)O.CO.Cc1c2C(=O)[C@@]3([C@](Cc2co1)(OC)Oc1c(O3)c2C(=O)C[C@H](c2cc1OC)O)O.CO
• 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: 8.8935 ± 0.0001 Å
• b: 14.433 ± 0.0001 Å
• c: 15.7451 ± 0.0001 Å
• α: 90°
• β: 92.016 ± 0.001°
• γ: 90°
• Cell volume: 2019.79 ± 0.03 ų
• Cell temperature: 286 ± 5 K
• Ambient diffraction temperature: 286 ± 5 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No