Information card for entry 7131084

Structure parameters

• Formula: C12 H18 O2 S
• Calculated formula: C12 H18 O2 S
• Title of publication: Divergent upgrading pathways of sulfones with primary alcohols: nickel-catalyzed α-alkylation under N₂ and metal-free promoted β-olefination in open air.
• Authors of publication: Yu, Haiping; Fu, Kaiyue; Yang, Guang; Liu, Mengyu; Yang, Peng; Liu, Tao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 5
• Pages of publication: 615 - 618
• a: 19.9158 ± 0.0017 Å
• b: 12.0713 ± 0.0009 Å
• c: 10.9676 ± 0.0007 Å
• α: 90°
• β: 91.873 ± 0.007°
• γ: 90°
• Cell volume: 2635.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1043
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No