Information card for entry 4034773

Structure parameters

• Chemical name: (1R,6S,8S,9R)-8-Butyl-9-((3,5-dinitrobenzoyl)oxymethyl)bicyclo[4.3.0]non-3-ene
• Formula: C21 H26 N2 O6
• Calculated formula: C21 H26 N2 O6
• SMILES: O(C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C[C@H]1[C@H]2[C@@H](CC=CC2)C[C@@H]1CCCC
• Title of publication: Total Synthesis of (-)-Mucosin and Revision of Structure.
• Authors of publication: Nolsøe, Jens M J; Antonsen, Simen; Görbitz, Carl H; Hansen, Trond V.; Nesman, Jannicke I.; Røhr, Åsmund K; Stenstrøm, Yngve H
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 15066 - 15076
• a: 5.1322 ± 0.0003 Å
• b: 10.6941 ± 0.0007 Å
• c: 36.958 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2028.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No