Information card for entry 1552923

Structure parameters

• Formula: C30 H34 O6
• Calculated formula: C30 H34 O6
• SMILES: O1c2c(c(O)c(c(O)c2C=O)C=O)[C@@H](c2ccccc2)[C@@H]2[C@]1(C=C1[C@H](C(C)C)CC[C@@H](C)[C@]1(O)C2)C
• 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: 11.0507 ± 0.0002 Å
• b: 9.4788 ± 0.0002 Å
• c: 12.5781 ± 0.0002 Å
• α: 90°
• β: 103.987 ± 0.001°
• γ: 90°
• Cell volume: 1278.46 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No