2-[(4-氧代-3-苯基-3,4-二氢喹唑啉-2-基)硫基]乙酸乙酯的合成与结构

Nguyen Tien Cong, Nguyen Tan Quang, Pham Duc Dung, Tran Hoang Phuong, Nguyen Dang Dat, Truong Minh Luong, Van Meervelt Luc

Faculty of Chemistry, Ho Chi Minh City University of Education, 280 An Duong Vuong Street, Ho Chi Minh City, 700000, Vietnam.

Phan Boi Chau High School, 70 Le Hong Phong Street, Binh Thuan Province, 77000, Vietnam.

Acta Crystallogr E Crystallogr Commun. 2020 Apr 17;76(Pt 5):668-672. doi: 10.1107/S2056989020005071. eCollection 2020 May 1.

The title compound, CHNOS, was synthesized by reaction of 2-mercapto-3-phenyl-quinazolin-4(3)-one with ethyl chloro-acetate. The quinazoline ring forms a dihedral angle of 86.83 (5)° with the phenyl ring. The terminal methyl group is disordered by a rotation of about 60° in a 0.531 (13): 0.469 (13) ratio. In the crystal, C-H⋯O hydrogen-bonding inter-actions result in the formation of columns running in the [010] direction. Two parallel columns further inter-act by C-H⋯O hydrogen bonds. The most important contributions to the surface contacts are from H⋯H (48.4%), C⋯H/H⋯C (21.5%) and O⋯H/H⋯O (18.7%) inter-actions, as concluded from a Hirshfeld analysis.

标题化合物CHNOS是由2-巯基-3-苯基喹唑啉-4(3)-酮与氯乙酸乙酯反应合成的。喹唑啉环与苯环形成的二面角为86.83 (5)°。末端甲基以约60°的旋转无序排列，比例为0.531 (13): 0.469 (13)。在晶体中，C—H⋯O氢键相互作用导致形成沿[010]方向延伸的柱。两个平行的柱通过C—H⋯O氢键进一步相互作用。根据 Hirshfeld 分析得出，对表面接触贡献最大的是H⋯H（48.4%）、C⋯H/H⋯C（21.5%）和O⋯H/H⋯O（18.7%）相互作用。