Information card for entry 4114889

Structure parameters

• Formula: C18 H27 O6.5
• Calculated formula: C18 H27 O6.5
• SMILES: C1(=O)[C@H](CCC=C[C@H]([C@H]([C@H](CCC)O1)O)O)OC(=O)/C=C/C=C/C.O
• Title of publication: Total Syntheses of the Phytotoxic Lactones Herbarumin I and II and a Synthesis-Based Solution of the Pinolidoxin Puzzle
• Authors of publication: Alois Fürstner; Karin Radkowski; Conny Wirtz; Richard Goddard; Christian W. Lehmann; Richard Mynott
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 7061 - 7069
• a: 14.7888 ± 0.0007 Å
• b: 18.5968 ± 0.001 Å
• c: 6.7764 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1863.68 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1422
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No