Information card for entry 1553333

Structure parameters

• Formula: C28 H24 O12
• Calculated formula: C28 H24 O12
• SMILES: o1c(cc2c(c(O)cc(OC)c2)c1=O)[C@H]1[C@@H](c2oc(=O)c3c(cc(OC)cc3O)c2)[C@H]([C@H]1C(=O)OC)C(=O)OC
• 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: 8.1894 ± 0.0001 Å
• b: 10.3069 ± 0.0002 Å
• c: 15.1113 ± 0.0002 Å
• α: 82.627 ± 0.001°
• β: 87.492 ± 0.001°
• γ: 76.457 ± 0.001°
• Cell volume: 1229.66 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No