Information card for entry 1543978

Structure parameters

• Formula: C21 H15 Cl O8
• Calculated formula: C21 H15 Cl O8
• SMILES: Cl[C@H]1[C@@H](O)[C@@]23Oc4c5c(ccc4)C(=O)C[C@@H](OC)[C@@]5(Oc4ccc(O)c(C1=O)c34)O2
• Title of publication: Cytotoxic and Antibacterial Preussomerins from the Mangrove Endophytic Fungus Lasiodiplodia theobromae ZJ-HQ1.
• Authors of publication: Chen, Senhua; Chen, Dongni; Cai, Runlin; Cui, Hui; Long, Yuhua; Lu, Yongjun; Li, Chunyuan; She, Zhigang
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 2397 - 2402
• a: 8.2824 ± 0.0002 Å
• b: 11.9132 ± 0.0003 Å
• c: 18.2409 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1799.83 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No