Information card for entry 4032271

Structure parameters

• Formula: C15 H19 F3 N4 O2 S
• Calculated formula: C15 H19 F3 N4 O2 S
• Title of publication: Quaternary N-(2-Pyridyl)-DABCO Salts: One-Pot in Situ Formation from Pyridine-N-oxides and Reactions with Nucleophiles: A Mild and Selective Route to Substituted N-(2-Pyridyl)-N'-ethylpiperazines.
• Authors of publication: Bugaenko, Dmitry I.; Yurovskaya, Marina A.; Karchava, Alexander V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 2136 - 2149
• a: 11.376 ± 0.0018 Å
• b: 7.9619 ± 0.0013 Å
• c: 18.978 ± 0.003 Å
• α: 90°
• β: 100.026 ± 0.004°
• γ: 90°
• Cell volume: 1692.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1386
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No