Information card for entry 1552925

Structure parameters

• Formula: C30 H34 O6
• Calculated formula: C30 H34 O6
• SMILES: O1c2c(c(O)c(c(O)c2[C@@H]([C@]2(CC[C@H](O)/C(=C\C[C@@H]3[C@H]([C@H]12)C3(C)C)C)C)c1ccccc1)C=O)C=O
• Title of publication: Psiguadiols A‒J, Rearranged Meroterpenoids as Potent PTP1B Inhibitors from Psidium guajava
• Authors of publication: Hou, Ji-Qin; Fan, Chun-Lin; Pei, Xin; Zhang, Pei-Lin; Deng, Fan; Jiang, Wan-Qiang; Wang, Guo-Cai; Zhang, Xiao-Qi; Ye, Wen-Cai; Wang, Hao
• Journal of publication: Journal of Natural Products
• Year of publication: 2019
• a: 19.9365 ± 0.0007 Å
• b: 8.3642 ± 0.0004 Å
• c: 16.95 ± 0.0005 Å
• α: 90°
• β: 106.413 ± 0.004°
• γ: 90°
• Cell volume: 2711.28 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No