Information card for entry 4114890

Structure parameters

• Chemical name: (2R,3S,4S)-2,3-((1-methylethylidene)-dioxy)-1,4-O-p-bromobenzoyloxy-heptane
• Formula: C24 H26 Br2 O6
• Calculated formula: C24 H26 Br2 O6
• SMILES: Brc1ccc(C(=O)O[C@H]([C@H]2[C@@H](COC(=O)c3ccc(Br)cc3)OC(O2)(C)C)CCC)cc1
• 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: 11.7691 ± 0.0002 Å
• b: 5.7168 ± 0.0001 Å
• c: 18.3157 ± 0.0002 Å
• α: 90°
• β: 108.209 ± 0.001°
• γ: 90°
• Cell volume: 1170.6 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0426
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No