Information card for entry 7131082

Structure parameters

• Formula: C19 H26 O3 S
• Calculated formula: C19 H26 O3 S
• SMILES: c1(ccc(cc1)S(=O)(=O)CC=C1CCCC1)OCC1CCCC1
• 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: 6.1676 ± 0.0005 Å
• b: 11.8368 ± 0.0009 Å
• c: 13.6151 ± 0.001 Å
• α: 112.511 ± 0.007°
• β: 96.462 ± 0.006°
• γ: 97.113 ± 0.006°
• Cell volume: 897.19 ± 0.13 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: 0.0742
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No