Information card for entry 1557065

Structure parameters

• Formula: C22 H23 N S
• Calculated formula: C22 H23 N S
• SMILES: c1ccc2c(c1)S/C(=C\1CCC/C1=C1/CCC/C1=C(\C)C#N)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: 13.9373 ± 0.0006 Å
• b: 7.7203 ± 0.0003 Å
• c: 17.0136 ± 0.0007 Å
• α: 90°
• β: 105.984 ± 0.005°
• γ: 90°
• Cell volume: 1759.89 ± 0.13 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: 0.0531
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No