Information card for entry 1554257

Structure parameters

• Common name: Lithocarpin A
• Chemical name: w-36
• Formula: C38 H43 Cl3 O11
• Calculated formula: C38 H43 Cl3 O11
• SMILES: ClC(Cl)Cl.O1[C@H]2c3c(c(ccc3O)CC=C(C)C)[C@]1(c1cc(cc3OC[C@H](Oc13)C(O)(C)C)C)[C@H]1[C@H]2C(=O)[C@H](OC(=O)C)C[C@H](OC(=O)[C@H]2O[C@@H]12)C
• Title of publication: Lithocarpins A‒D: four tenellone-macrolide conjugated [4 + 2] hetero-adducts from the deep-sea derived fungus Phomopsis lithocarpus FS508
• Authors of publication: Xu, Jianlin; Tan, Haibo; Chen, Yuchan; Li, Saini; Huang, Zilei; Guo, Heng; Li, Haohua; Gao, Xiaoxia; Liu, Hongxin; Zhang, Weimin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 1792
• a: 12.0999 ± 0.0003 Å
• b: 8.9388 ± 0.0002 Å
• c: 17.0397 ± 0.0004 Å
• α: 90°
• β: 90.378 ± 0.002°
• γ: 90°
• Cell volume: 1842.95 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2611
• Weighted residual factors for all reflections included in the refinement: 0.265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No