Information card for entry 4122947

Structure parameters

• Chemical name: 3a-(2-methylbut-3-en-2-yl)-1-tosyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole
• Formula: C22 H26 N2 O2 S
• Calculated formula: C22 H26 N2 O2 S
• SMILES: S(=O)(=O)(N1[C@@H]2Nc3ccccc3[C@]2(C(C=C)(C)C)CC1)c1ccc(C)cc1.S(=O)(=O)(N1[C@H]2Nc3ccccc3[C@@]2(C(C=C)(C)C)CC1)c1ccc(C)cc1
• Title of publication: Ir-Catalyzed Reverse Prenylation of 3-Substituted Indoles: Total Synthesis of (+)-Aszonalenin and (-)-Brevicompanine B.
• Authors of publication: Ruchti, Jonathan; Carreira, Erick M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141119074653005
• a: 13.5108 ± 0.0006 Å
• b: 10.3083 ± 0.0004 Å
• c: 16.0724 ± 0.0007 Å
• α: 90°
• β: 121.932 ± 0.003°
• γ: 90°
• Cell volume: 1899.73 ± 0.15 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No