Information card for entry 1553331

Structure parameters

• Formula: C12 H12 O6
• Calculated formula: C12 H12 O6
• SMILES: o1c(=O)c2c(c(O)c(O)cc2O)cc1C[C@@H](O)C
• 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: 14.7901 ± 0.0004 Å
• b: 19.0871 ± 0.0005 Å
• c: 8.0499 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2272.49 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No