Information card for entry 1559200

Structure parameters

• Formula: C19 H13 N O5
• Calculated formula: C19 H13 N O5
• SMILES: O=c1[nH]c2c(c3c(O)cc(cc13)CC)C(=O)c1c(C2=O)c(ccc1)O
• 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: 10.75529 ± 0.00018 Å
• b: 11.25315 ± 0.00016 Å
• c: 23.4783 ± 0.0004 Å
• α: 90°
• β: 96.5224 ± 0.0015°
• γ: 90°
• Cell volume: 2823.21 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No