Information card for entry 1552502

Structure parameters

• Formula: C20 H18 O6
• Calculated formula: C20 H18 O6
• SMILES: O.Oc1cccc2c1C(=O)[C@@H]1[C@@H](O)[C@H]2[C@H]2[C@@H]1CC(=O)c1c2cccc1O
• Title of publication: Alternatone A, an Unusual Perylenequinone-Related Compound from a Soft-Coral-Derived Strain of the Fungus Alternaria alternata
• Authors of publication: Zhao, Dong-Lin; Cao, Fei; Wang, Chao-Yi; Yang, Lu-Jia; Shi, Ting; Wang, Kai-Ling; Shao, Chang-Lun; Wang, Chang-Yun
• Journal of publication: Journal of Natural Products
• Year of publication: 2019
• a: 7.7975 ± 0.0002 Å
• b: 12.7667 ± 0.0003 Å
• c: 16.0617 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1598.92 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0287
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No