Information card for entry 1557888

Structure parameters

• Formula: C16 H19 Cl O6
• Calculated formula: C16 H19 Cl O6
• SMILES: C[C@@H]1[C@H](/C=C/CC/C=C/c2c(c(cc(c2C(=O)O1)O)O)Cl)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: 8.6811 ± 0.0003 Å
• b: 9.5462 ± 0.0002 Å
• c: 10.951 ± 0.0004 Å
• α: 69.576 ± 0.003°
• β: 84.021 ± 0.003°
• γ: 68.822 ± 0.003°
• Cell volume: 792.79 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No