Information card for entry 1555058

Structure parameters

• Formula: C22 H23 N O9
• Calculated formula: C22 H23 N O9
• SMILES: O1c2c(OC)cc3c(c2O[C@]2(O)[C@]1(OC)Cc1c(C2=O)c(oc1)C)[C@@H](N(C3=O)CCO)C.O1c2c(OC)cc3c(c2O[C@@]2(O)[C@@]1(OC)Cc1c(C2=O)c(oc1)C)[C@H](N(C3=O)CCO)C
• 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: 8.26703 ± 0.00005 Å
• b: 13.79202 ± 0.00008 Å
• c: 17.73644 ± 0.0001 Å
• α: 90°
• β: 102.392 ± 0.0006°
• γ: 90°
• Cell volume: 1975.18 ± 0.02 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0351
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No