Information card for entry 1559203

Structure parameters

• Formula: C19 H12 O6
• Calculated formula: C19 H12 O6
• SMILES: o1c2c(c3c(C(=O)O)cc(cc13)CC)C(=O)c1c(C2=O)c(O)ccc1
• Title of publication: <i>S</i>-Bridged Thioether and Structure-Diversified Angucyclinone Derivatives from the South China Sea-Derived <i>Micromonospora echinospora</i> SCSIO 04089.
• Authors of publication: Fang, Zhuangjie; Jiang, Xiaodong; Zhang, Qingbo; Zhang, Liping; Zhang, Wenjun; Yang, Chunfang; Zhang, Haibo; Zhu, Yiguang; Zhang, Changsheng
• Journal of publication: Journal of natural products
• Year of publication: 2020
• a: 17.1407 ± 0.0004 Å
• b: 5.8301 ± 0.0001 Å
• c: 16.0134 ± 0.0003 Å
• α: 90°
• β: 113.648 ± 0.003°
• γ: 90°
• Cell volume: 1465.87 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No