Information card for entry 4114473

Structure parameters

• Formula: C41 H44 N3 O13 S2
• Calculated formula: C41 H44 N3 O13 S2
• SMILES: S(=O)(=O)(N1[C@@H]2C(=O)N[C@H]([C@H]1[C@@H](C2)COC(=O)c1ccc(N(=O)=O)cc1)Cc1cc(OS(=O)(=O)c2ccc(cc2)C)c(OC)c(c1OC)C)c1ccc(cc1)C.CC(=O)C.S(=O)(=O)(N1[C@H]2C(=O)N[C@@H]([C@@H]1[C@H](C2)COC(=O)c1ccc(N(=O)=O)cc1)Cc1cc(OS(=O)(=O)c2ccc(cc2)C)c(OC)c(c1OC)C)c1ccc(cc1)C.CC(=O)C
• Title of publication: The Total Synthesis of (-)-Lemonomycin
• Authors of publication: Eric R. Ashley; Ernest G. Cruz; Brian M. Stoltz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15000 - 15001
• a: 11.907 ± 0.002 Å
• b: 13.42 ± 0.002 Å
• c: 14.819 ± 0.003 Å
• α: 66.875 ± 0.002°
• β: 69.845 ± 0.003°
• γ: 75.856 ± 0.003°
• Cell volume: 2028 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1543
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.605
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No