Information card for entry 1557066

Structure parameters

• Formula: C21 H20 S
• Calculated formula: C21 H20 S
• SMILES: S1c2c(cccc2)CCC\1=C\1CCC/C1=C\c1ccccc1
• Title of publication: From 1,2-difunctionalisation to cyanide-transfer cascades ‒ Pd-catalysed cyanosulfenylation of internal (oligo)alkynes
• Authors of publication: Bürger, Marcel; Loch, Maximilian N.; Jones, Peter G.; Werz, Daniel B.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1912 - 1917
• a: 7.5133 ± 0.0002 Å
• b: 25.6215 ± 0.0007 Å
• c: 8.2645 ± 0.0003 Å
• α: 90°
• β: 100.591 ± 0.003°
• γ: 90°
• Cell volume: 1563.83 ± 0.08 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No