Information card for entry 4109256

Structure parameters

• Formula: C36 H43 N O13
• Calculated formula: C36 H37 N O13
• SMILES: Oc1cc(C)cc2c1C(=O)C1=C(O)[C@H]3[C@@H](O)[C@H]4[C@]1(C2=O)[C@@H]1[C@@H](O)[C@H]4[C@]23C(C(=O)c3c(C2=O)cc(cc3O)C)=C1O.N(CC)(CC)CC.O.O.O
• Title of publication: Total Syntheses of 2,2'-epi-Cytoskyrin A, Rugulosin, and the Alleged Structure of Rugulin
• Authors of publication: K. C. Nicolaou; Yee Hwee Lim; Jared L. Piper; Charles D. Papageorgiou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4001 - 4013
• a: 11.628 ± 0.002 Å
• b: 13.227 ± 0.003 Å
• c: 12.373 ± 0.003 Å
• α: 90°
• β: 115.55 ± 0.03°
• γ: 90°
• Cell volume: 1716.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1102
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No