Information card for entry 4109432

Structure parameters

• Formula: C17 H26 I N O4
• Calculated formula: C17 H26 I N O4
• SMILES: I/C=C(C)/C[C@@H]([C@H](C)/C=C(C)/C(=O)N1[C@@H](COC1=O)C(C)C)O
• Title of publication: Total Synthesis and Structure Revision of the Marine Metabolite Palmerolide A
• Authors of publication: Xin Jiang; Bo Liu; Sylvain Lebreton; Jef K. De Brabander
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6386 - 6387
• a: 11.348 ± 0.004 Å
• b: 6.44 ± 0.002 Å
• c: 13.186 ± 0.005 Å
• α: 90°
• β: 98.097 ± 0.016°
• γ: 90°
• Cell volume: 954 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No