Information card for entry 1553336

Structure parameters

• Formula: C15 H14 O6
• Calculated formula: C15 H14 O6
• SMILES: o1c(=O)c2c(cc1C[C@@H]1O[C@@H]1C(=O)C)cc(OC)cc2O
• Title of publication: Peniisocoumarins A-J: Isocoumarins from Penicillium commune QQF-3, an Endophytic Fungus of the Mangrove Plant Kandelia candel.
• Authors of publication: Cai, Runlin; Wu, Yingnan; Chen, Senhua; Cui, Hui; Liu, Zhaoming; Li, Chunyuan; She, Zhigang
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 1376 - 1383
• a: 4.5542 ± 0.0001 Å
• b: 11.4674 ± 0.0003 Å
• c: 25.3578 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1324.31 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No