Information card for entry 1554256

Structure parameters

• Common name: Lithocarpin C
• Chemical name: W-55
• Formula: C37 H42 O11
• Calculated formula: C37 H42 O11
• SMILES: O1c2c(cc(cc2OC[C@H]1C(O)(C)C)C)[C@@]12O[C@@H](c3c1c(ccc3O)CC=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: 9.34542 ± 0.00007 Å
• b: 14.58845 ± 0.00013 Å
• c: 24.65138 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3360.85 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No