Information card for entry 7060883

Structure parameters

• Formula: C19 H15 N
• Calculated formula: C19 H15 N
• Title of publication: Base-controlled chemoselectivity: direct coupling of alcohols and acetonitriles to synthesise α-alkylated arylacetonitriles or acetamides
• Authors of publication: Xia, Ai-Bao; Li, Chen; Bai, Liang; Ge, Min-Tong; Wang, Ying; Qiu, Yuan-Rui; Xu, Dan-Qian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• a: 6.7162 ± 0.0007 Å
• b: 7.9031 ± 0.0008 Å
• c: 53.511 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2840.3 ± 0.5 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208.14 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No