A Facile Synthesis and Crystal Structure of 1-Amino-3-(2′-methylphenyl)isoquinolin Hydrochloride

【摘要】 The title compound (C16H15ClN2) has been synthesized by a facile self-condensation of o-tolunitrile promoted by potassium tert-butanolate in DMPU, and its structure was characterized by 1H NMR, 13C NMR, IR, UV, HRMS and X-ray single-crystal diffraction. The crystal belongs to orthorhombic, space group Pna21 with a = 19.560(3), b = 7.8500(14), c = 18.428(3) , Dc = 1.271 g/cm3, Z = 8, λ = 0.71073, μ(MoKα) = 0.257 mm-1, Mr = 270.75, V = 2829.5(8) 3, Flack para-meter = 0.12(12), F(000) = 1136, the final R = 0.0571 and wR = 0.1445 for 2701 observed reflections with I > 2σ(I). The intermolecular N-H···Cl hydrogen bonds link the molecules into a one-dimensional chain running along axis a.更多还原

【Abstract】 The title compound (C16H15ClN2) has been synthesized by a facile self-condensation of o-tolunitrile promoted by potassium tert-butanolate in DMPU, and its structure was characterized by 1H NMR, 13C NMR, IR, UV, HRMS and X-ray single-crystal diffraction. The crystal belongs to orthorhombic, space group Pna21 with a = 19.560(3), b = 7.8500(14), c = 18.428(3) , Dc = 1.271 g/cm3, Z = 8, λ = 0.71073, μ(MoKα) = 0.257 mm-1, Mr = 270.75, V = 2829.5(8) 3, Flack para-meter = 0.12(12), F(000) = 1136, the final R = 0.0571 and wR = 0.1445 for 2701 observed reflections with I > 2σ(I). The intermolecular N–H···Cl hydrogen bonds link the molecules into a one-dimensional chain running along axis a.更多还原