Information card for entry 7155240

Structure parameters

• Chemical name: (1S,6S,7S,8R)-8-Butyl-7-((3,5-dinitrobenzoyl)oxymethyl)bicyclo[4.3.0]non-3-ene
• Formula: C21 H26 N2 O6
• Calculated formula: C21 H26 N2 O6
• Title of publication: Total synthesis based on the originally claimed structure of mucosin.
• Authors of publication: Gallantree-Smith, Harrison C; Antonsen, Simen G.; Görbitz, Carl H; Hansen, Trond V.; Nolsøe, Jens M J; Stenstrøm, Yngve H
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 36
• Pages of publication: 8433 - 8437
• a: 10.866 ± 0.005 Å
• b: 5.196 ± 0.002 Å
• c: 18.617 ± 0.01 Å
• α: 90°
• β: 106.703 ± 0.011°
• γ: 90°
• Cell volume: 1006.8 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.1009
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No