Information card for entry 4020015

Structure parameters

• Chemical name: 3B,8A,9B-TRIACETOXY-4A-HYDROXY-7-EPI-EUDESMANE
• Formula: C21 H36 O8
• Calculated formula: C21 H36 O8
• Title of publication: Enzyme-catalyzed rearrangement of a diepoxy-germacrane compound into a new 7-epi-eudesmane derivative
• Authors of publication: García-Granados, A.; Gutiérrez, M.C.; Martínez, A.; Rivas, F.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 338 - 341
• a: 6.589 ± 0.001 Å
• b: 8.452 ± 0.001 Å
• c: 10.757 ± 0.001 Å
• α: 108.41 ± 0.01°
• β: 96.9 ± 0.01°
• γ: 92.79 ± 0.01°
• Cell volume: 561.9 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No