Information card for entry 4025191

Structure parameters

• Chemical name: 5-(Benzyloxy)-2,4,6-trimethylnicotinnitrile
• Formula: C16 H16 N2 O
• Calculated formula: C16 H16 N2 O
• SMILES: c1(c(c(c(c(C)n1)C#N)C)OCc1ccccc1)C
• Title of publication: Three-Component Synthesis of Perfluoroalkyl- or Perfluoroaryl-Substituted 4-Hydroxypyridine Derivatives and Their Palladium-Catalyzed Coupling Reactions
• Authors of publication: Tilman Lechel; Jyotirmayee Dash; Paul Hommes; Dieter Lentz; Hans-Ulrich Reissig
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 726 - 732
• a: 9.368 ± 0.002 Å
• b: 10.165 ± 0.002 Å
• c: 14.648 ± 0.003 Å
• α: 90°
• β: 93.391 ± 0.005°
• γ: 90°
• Cell volume: 1392.4 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No