Information card for entry 1553381

Structure parameters

• Formula: C15 H18 O6
• Calculated formula: C15 H18 O6
• SMILES: O(c1c(O)c2c([C@H](OC2=O)CCC(=O)CCC)cc1O)C
• 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: 5.6966 ± 0.0003 Å
• b: 5.6223 ± 0.0002 Å
• c: 22.2355 ± 0.0014 Å
• α: 90°
• β: 95.895 ± 0.006°
• γ: 90°
• Cell volume: 708.39 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No