Information card for entry 1561277

Structure parameters

• Chemical name: 2-(isopropylthio)-4-(4-methoxyphenyl)pyridine
• Formula: C15 H17 N O S
• Calculated formula: C15 H17 N O S
• SMILES: S(C(C)C)c1nccc(c2ccc(cc2)OC)c1
• 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: 8.8398 ± 0.0004 Å
• b: 22.2474 ± 0.0013 Å
• c: 7.025 ± 0.0005 Å
• α: 90°
• β: 105.163 ± 0.006°
• γ: 90°
• Cell volume: 1333.46 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No