Information card for entry 1553383

Structure parameters

• Formula: C11 H14 O5
• Calculated formula: C11 H14 O5
• SMILES: o1c(c(c(OC)cc1=O)CCCC(=O)O)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: 4.2311 ± 0.0006 Å
• b: 13.8888 ± 0.0018 Å
• c: 18.56 ± 0.002 Å
• α: 90°
• β: 91.894 ± 0.013°
• γ: 90°
• Cell volume: 1090.1 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No