The title compound (C23H18N3OCl) was synthesized and its crystal structure has been determined by X-ray analysis. The crystal belongs to triclinic system, space group P?with a = 9.678(3), b = 9.999(3), c = 10.867(3) ?...The title compound (C23H18N3OCl) was synthesized and its crystal structure has been determined by X-ray analysis. The crystal belongs to triclinic system, space group P?with a = 9.678(3), b = 9.999(3), c = 10.867(3) ? a = 87.236(6), b = 73.792(6), g = 77.407(6), V = 985.5(5) 3, Z = 2, Dc = 1.307 g/cm3, Mr = 387.86, F(000) = 404, m(MoKa) = 0.212 mm-1, the final R = 0.0457 and wR = 0.1012 for 1914 observed reflections with I ≥ 2s(I). In the title compound, the carbonyl, adjacent double bond and the N atom from 3-chloroaniline form a mean plane roughly, with the largest deviation of 0.0197(2) ?for C(5). A strong intramolecular NH…O hydrogen bond (N…O 2.666(3) and NH…O 151(3)) was observed, leading to an enolimine tautomerism in the crystal state instead of the imine form in solution.展开更多
基金Supported by the foundation of Tianjin Scientific Committee (003601711) and Tianjin Higher Education Committee (01-20601)
文摘The title compound (C23H18N3OCl) was synthesized and its crystal structure has been determined by X-ray analysis. The crystal belongs to triclinic system, space group P?with a = 9.678(3), b = 9.999(3), c = 10.867(3) ? a = 87.236(6), b = 73.792(6), g = 77.407(6), V = 985.5(5) 3, Z = 2, Dc = 1.307 g/cm3, Mr = 387.86, F(000) = 404, m(MoKa) = 0.212 mm-1, the final R = 0.0457 and wR = 0.1012 for 1914 observed reflections with I ≥ 2s(I). In the title compound, the carbonyl, adjacent double bond and the N atom from 3-chloroaniline form a mean plane roughly, with the largest deviation of 0.0197(2) ?for C(5). A strong intramolecular NH…O hydrogen bond (N…O 2.666(3) and NH…O 151(3)) was observed, leading to an enolimine tautomerism in the crystal state instead of the imine form in solution.
