Information card for entry 1561278

Structure parameters

• Chemical name: 3-iodo-2-(isopropylthio)-4-(4-methoxyphenyl)pyridine
• Formula: C15 H16 I N O S
• Calculated formula: C15 H16 I N O S
• SMILES: Ic1c(c2ccc(OC)cc2)ccnc1SC(C)C
• Title of publication: Regioselective Difunctionalization of Pyridines via 3,4-Pyridynes
• Authors of publication: Heinz, Benjamin; Djukanovic, Dimitrije; Filipponi, Paolo; Martin, Benjamin; Karaghiosoff, Konstantin; Knochel, Paul
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.587 ± 0.0003 Å
• b: 6.1553 ± 0.0002 Å
• c: 14.6215 ± 0.0005 Å
• α: 90°
• β: 99.114 ± 0.003°
• γ: 90°
• Cell volume: 763.07 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No