Information card for entry 1557887

Structure parameters

• Formula: C18 H22 O8.5
• Calculated formula: C18 H22 O8.5
• SMILES: C[C@@H]1C[C@H]([C@@H]2C=C[C@H](CC(=O)Cc3cc(cc(c3C(=O)O1)O)O)O2)O.O.O
• Title of publication: Resorcylic Acid Lactones from an Ilyonectria sp.
• Authors of publication: Zhou, Jia; Gao, Ying; Chang, Jin-Ling; Yu, Heng-Yi; Chen, Juan; Zhou, Ming; Meng, Xiang-Gao; Ruan, Han-Li
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 5.3318 ± 0.0016 Å
• b: 22.504 ± 0.006 Å
• c: 15.235 ± 0.004 Å
• α: 90°
• β: 94.614 ± 0.017°
• γ: 90°
• Cell volume: 1822.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1925
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.2324
• Weighted residual factors for all reflections included in the refinement: 0.2825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No