Information card for entry 4114888

Structure parameters

• Common name: Herbarumin II
• Chemical name: 2,7,8-trihydroxy-5-dodecen-9-olide
• Formula: C12.5 H20.5 Cl1.5 O5
• Calculated formula: C12.52 H13 Cl1.5 O5
• 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: 9.4709 ± 0.0006 Å
• b: 9.4709 ± 0.0006 Å
• c: 33.6977 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3022.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No