Information card for entry 7123916

Structure parameters

• Formula: C20 H22 O2 S
• Calculated formula: C20 H22 O2 S
• Title of publication: Scandium catalysed stereoselective thio-allylation of allenyl-imidates
• Authors of publication: Parodi, Adriano; Battaglioli, Simone; Liu, Yang; Monari, Magda; Marín-Luna, Marta; Silva-López, Carlos; Bandini, Marco
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.771 ± 0.002 Å
• b: 9.83 ± 0.005 Å
• c: 11.268 ± 0.003 Å
• α: 112.31 ± 0.03°
• β: 98.03 ± 0.02°
• γ: 110.42 ± 0.02°
• Cell volume: 890.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No