Information card for entry 4116225

Structure parameters

• Formula: C47.5 H47.5 Cl4.5 N2 O11 S
• Calculated formula: C47 H47 Cl3 N2 O11 S
• SMILES: N1(C[C@H]2N([C@H]2[C@@H]([C@H](c2c(cc(cc12)COCc1ccccc1)OCc1ccccc1)COCc1ccc(cc1)OC)OC(=O)OC)S(=O)(=O)c1ccc(cc1)C)C(=O)OCC(Cl)(Cl)Cl.N1(C[C@@H]2N([C@@H]2[C@H]([C@@H](c2c(cc(cc12)COCc1ccccc1)OCc1ccccc1)COCc1ccc(cc1)OC)OC(=O)OC)S(=O)(=O)c1ccc(cc1)C)C(=O)OCC(Cl)(Cl)Cl
• Title of publication: Application of Ring-Closing Metathesis to the Formal Total Synthesis of (+)-FR900482
• Authors of publication: Ingrid M. Fellows; David E. Kaelin; Stephen F. Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 10781 - 10787
• a: 11.018 ± 0.004 Å
• b: 14.145 ± 0.004 Å
• c: 17.79 ± 0.006 Å
• α: 110.15 ± 0.02°
• β: 97.598 ± 0.019°
• γ: 89.51 ± 0.02°
• Cell volume: 2578 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3014
• Residual factor for significantly intense reflections: 0.1886
• Weighted residual factors for significantly intense reflections: 0.2637
• Weighted residual factors for all reflections included in the refinement: 0.2924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No