Information card for entry 4108144

Structure parameters

• Formula: C29 H36 O13
• Calculated formula: C29 H36 O13
• SMILES: C1(=O)O[C@@H](CC(=O)O[C@@H](Cc2cc(O)cc(O)c2C(=O)O[C@@H](CC(=O)O[C@@H](Cc2cc(O)cc(O)c12)C)C)C)C.OC
• Title of publication: Biomimetic Synthesis of Resorcylate Natural Products Utilizing Late Stage Aromatization: Concise Total Syntheses of the Marine Antifungal Agents 15G256ι and 15G256β
• Authors of publication: Ismael Navarro; Jean-François Basset; Séverine Hebbe; Sarah M. Major; Thomas Werner; Catherine Howsham; Jan Bräckow; Anthony G. M. Barrett
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10293 - 10298
• a: 34.8354 ± 0.0004 Å
• b: 8.90027 ± 0.00015 Å
• c: 9.35124 ± 0.00008 Å
• α: 90°
• β: 93.8815 ± 0.001°
• γ: 90°
• Cell volume: 2892.65 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No