Information card for entry 1559201

Structure parameters

• Formula: C18 H14 O5
• Calculated formula: C18 H14 O5
• SMILES: O=C1c2c(O)cc(c(c2C(=O)c2c1c(O)ccc2)C(=O)C)CC
• 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: 5.0126 ± 0.0002 Å
• b: 9.6467 ± 0.0004 Å
• c: 14.7488 ± 0.0003 Å
• α: 80.099 ± 0.003°
• β: 84.102 ± 0.002°
• γ: 82.308 ± 0.003°
• Cell volume: 693.91 ± 0.04 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No