Information card for entry 7131083

Structure parameters

• Formula: C15 H20 O2 S
• Calculated formula: C15 H20 O2 S
• SMILES: S(=O)(=O)(c1ccccc1)C(/C=C\1CCCCC1)C
• 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: 8.502 ± 0.0004 Å
• b: 13.0247 ± 0.001 Å
• c: 13.5023 ± 0.0007 Å
• α: 92.066 ± 0.005°
• β: 95.165 ± 0.004°
• γ: 99.518 ± 0.005°
• Cell volume: 1466.64 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0961
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2398
• Weighted residual factors for all reflections included in the refinement: 0.2572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No