Information card for entry 7123265

Structure parameters

• Common name: 2-(3,3-dimethylbut-1-yn-1-yl)pyrimidine-5-carbaldehyde
• Chemical name: 2-tert-ButylethynylpyrimidineCarbaldehyde
• Formula: C11 H12 N2 O
• Calculated formula: C11 H12 N2 O
• Title of publication: Formation of enantioenriched alkanol with stochastic distribution of enantiomers in the absolute asymmetric synthesis under heterogeneous solid-vapor phase conditions
• Authors of publication: Kaimori, Yoshiyasu; Hiyoshi, Yui; Kawasaki, Tsuneomi; Matsumoto, Arimasa; Soai, Kenso
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 5.6977 ± 0.0006 Å
• b: 5.6969 ± 0.0006 Å
• c: 32.062 ± 0.003 Å
• α: 90°
• β: 91.5574 ± 0.001°
• γ: 90°
• Cell volume: 1040.32 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No