Information card for entry 1553334

Structure parameters

• Formula: C13 H13 Cl O5
• Calculated formula: C13 H13 Cl O5
• SMILES: Cl[C@H](Cc1oc(=O)c2c(cc(OC)cc2O)c1)CO
• 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: 22.066 ± 0.0006 Å
• b: 9.1694 ± 0.0003 Å
• c: 6.5996 ± 0.0002 Å
• α: 90°
• β: 107.302 ± 0.002°
• γ: 90°
• Cell volume: 1274.89 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No