Information card for entry 1517404

Structure parameters

• Formula: C16 H20 O7
• Calculated formula: C16 H20 O7
• SMILES: O=C1[C@@H]2[C@H]([C@@H](O)[C@](O)([C@H](O)C2)C)[C@@H](O)c2cc(OC)cc(O)c12
• Title of publication: Bioactive Anthraquinone Derivatives from the Mangrove-Derived Fungus Stemphylium sp. 33231.
• Authors of publication: Zhou, Xue-Ming; Zheng, Cai-Juan; Chen, Guang-Ying; Song, Xiao-Ping; Han, Chang-Ri; Li, Gao-Nan; Fu, Yan-Hui; Chen, Wen-Hao; Niu, Zhi-Gang
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 9
• Pages of publication: 2021 - 2028
• a: 5.66941 ± 0.00019 Å
• b: 10.876 ± 0.0004 Å
• c: 23.9077 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1474.16 ± 0.09 ų
• Cell temperature: 110.02 ± 0.1 K
• Ambient diffraction temperature: 110.02 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.033
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No