Information card for entry 1557800

Structure parameters

• Formula: C39 H38 O19
• Calculated formula: C39 H38 O19
• SMILES: c1(c(ccc2c1C(=O)C1=C([C@@H]3[C@@]([C@@H]([C@]1(C)O2)OC(=O)CCC(=O)O)(C)O3)O)c1c(c2C(=O)C3=C([C@@H]4[C@@]([C@@H]([C@]3(C)Oc2cc1)OC(=O)CCC(=O)O)(C)O4)O)O)O.CO
• Title of publication: Bioactive Polyhydroxanthones from Penicillium purpurogenum
• Authors of publication: Xue, Jinghua; Li, Hanxiang; Wu, Ping; Xu, Liangxiong; Yuan, Yunfei; Wei, Xiaoyi
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 10.25093 ± 0.00013 Å
• b: 14.51735 ± 0.00019 Å
• c: 12.5428 ± 0.00019 Å
• α: 90°
• β: 102.897 ± 0.0014°
• γ: 90°
• Cell volume: 1819.49 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0355
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No