Information card for entry 1553382

Structure parameters

• Formula: C16 H20 O7
• Calculated formula: C16 H20 O7
• SMILES: O1[C@@H](CCC)C[C@H](O)[C@]21OC(=O)c1c2cc(OC)c(OC)c1O
• Title of publication: Spiro-Phthalides and Isocoumarins Isolated from the Marine-Sponge-Derived Fungus Setosphaeria sp. SCSIO41009.
• Authors of publication: Pang, Xiaoyan; Lin, Xiuping; Yang, Jie; Zhou, Xuefeng; Yang, Bin; Wang, Junfeng; Liu, Yonghong
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 1860 - 1868
• a: 7.73476 ± 0.00008 Å
• b: 8.02415 ± 0.00008 Å
• c: 25.5244 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1584.17 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.031
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No