Information card for entry 4105009

Structure parameters

• Formula: C18 H23 N O2 S
• Calculated formula: C18 H23 N O2 S
• 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: 11.5779 ± 0.0006 Å
• b: 12.8146 ± 0.0008 Å
• c: 21.809 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3235.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No