Information card for entry 1553335

Structure parameters

• Formula: C13 H15 Cl O7
• Calculated formula: C13 H15 Cl O7
• SMILES: Cl[C@H](Cc1oc(=O)c2c(c(O)c(cc2O)OC)c1)CO.O
• 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: 5.0238 ± 0.0004 Å
• b: 5.5679 ± 0.0004 Å
• c: 12.8812 ± 0.0014 Å
• α: 99.395 ± 0.007°
• β: 94.679 ± 0.008°
• γ: 105.645 ± 0.007°
• Cell volume: 339.31 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No