Information card for entry 1557069

Structure parameters

• Formula: C17 H17 N S
• Calculated formula: C17 H17 N S
• SMILES: c1ccc2c(c1)SC(=C1\C(=C(/C#N)C)CCC1)/CC2
• 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: 11.1885 ± 0.0007 Å
• b: 11.263 ± 0.0004 Å
• c: 12.1884 ± 0.0007 Å
• α: 90°
• β: 116.756 ± 0.008°
• γ: 90°
• Cell volume: 1371.48 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No