Information card for entry 1557891

Structure parameters

• Formula: C19 H23 Cl O8
• Calculated formula: C19 H23 Cl O8
• SMILES: C[C@@H]1C[C@H]([C@@H]2[C@@H](C=CC=C(Cc3c(c(cc(c3C(=O)O1)O)O)Cl)O2)OC)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: 5.0563 ± 0.0001 Å
• b: 19.3072 ± 0.0004 Å
• c: 19.3617 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1890.15 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No