Information card for entry 1557068

Structure parameters

• Formula: C16 H11 N O S
• Calculated formula: C16 H11 N O S
• SMILES: c12c(cccc1)OC/C(=C(c1ccccc1)\C#N)S2
• 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: 12.2557 ± 0.0002 Å
• b: 9.5626 ± 0.0002 Å
• c: 21.5616 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2526.94 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No