Information card for entry 4105006

Structure parameters

• Formula: C21 H27 N O2 S
• Calculated formula: C21 H27 N O2 S
• SMILES: N1(C[C@H]2C(CC=C[C@@H]2C1)=C1CCCCC1)S(=O)(=O)c1ccc(cc1)C.N1(C[C@@H]2C(CC=C[C@H]2C1)=C1CCCCC1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Gold-Catalyzed [4C+2C] Cycloadditions of Allenedienes, including an Enantioselective Version with New Phosphoramidite-Based Catalysts: Mechanistic Aspects of the Divergence between [4C+3C] and [4C+2C] Pathways
• Authors of publication: Isaac Alonso; Beatriz Trillo; Fernando López; Sergi Montserrat; Gregori Ujaque; Luis Castedo; Agustí Lledós; Jose L. Mascareñas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13020 - 13030
• a: 10.1791 ± 0.0002 Å
• b: 21.9773 ± 0.0005 Å
• c: 8.8795 ± 0.0002 Å
• α: 90°
• β: 112.76 ± 0.001°
• γ: 90°
• Cell volume: 1831.75 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No