Information card for entry 1557852

Structure parameters

• Formula: C13 H14 O6 S
• Calculated formula: C13 H14 O6 S
• SMILES: S1c2c(cc(OC)c3c2[C@H]([C@@H](OC3=O)C)C1)C(=O)O.O.S1c2c(cc(OC)c3c2[C@@H]([C@H](OC3=O)C)C1)C(=O)O.O
• Title of publication: Talarolactone A, an Isocoumarin Derivative Fused with Dihydrothiophene with Selective Antimigratory Activity from the Endolichenic Fungus <i>Talaromyces</i> sp.
• Authors of publication: Yuan, Wei-Hua; Teng, Meng-Ting; Yun, Yang-Fang; Jiang, Nan; Ma, Lin; Sun, Shan-Shan; Yuan, Bo; Tang, Jian; Wu, Qian-Yu; Li, Qian; Zhang, Peng; Morris-Natschke, Susan L; Lee, Kuo-Hsiung
• Journal of publication: Journal of natural products
• Year of publication: 2020
• a: 18 ± 0.006 Å
• b: 9.537 ± 0.003 Å
• c: 7.754 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1331.1 ± 0.8 ų
• Cell temperature: 182 ± 2 K
• Ambient diffraction temperature: 181.65 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No