Information card for entry 4114887

Structure parameters

• Formula: C15 H24 O4
• Calculated formula: C15 H24 O4
• SMILES: C1(=O)CCCC=C[C@H]2[C@@H]([C@@H](CCC)O1)OC(C)(C)O2
• 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: 6.7055 ± 0.0003 Å
• b: 8.2104 ± 0.0003 Å
• c: 13.4884 ± 0.0006 Å
• α: 90°
• β: 101.287 ± 0.002°
• γ: 90°
• Cell volume: 728.24 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No