Zaoui Younes, Ramli Youssef, Taoufik Jamal, Mague Joel T, Jotani Mukesh M, Tiekink Edward R T, Ansar M'hammed
Laboratory of Medicinal Chemistry, Drug Sciences Research Center, Faculty of Medicine and Pharmacy, Mohammed V University, Rabat, Morocco.
Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.
Acta Crystallogr E Crystallogr Commun. 2019 Feb 22;75(Pt 3):392-396. doi: 10.1107/S205698901900241X. eCollection 2019 Mar 1.
The title compound, CHNO, is constructed about a central oxopyridazinyl ring (r.m.s. deviation = 0.0047 Å), which is connected to an ethyl-acetate group at the N atom closest to the carbonyl group, and benzyl and methyl groups second furthest and furthest from the carbonyl group, respectively. An approximately orthogonal relationship exists between the oxopyridazinyl ring and the best plane through the ethyl-acetate group [dihedral angle = 77.48 (3)°]; the latter lies to one side of the central plane [the N-N-C-C (r = ring, m = methyl-ene, c = carbon-yl) torsion angle being 104.34 (9)°]. In the crystal, both H atoms of the N-bound methyl-ene group form methyl-ene-C-H⋯O(ring carbon-yl) or N(pyridazin-yl) inter-actions, resulting in the formation of a supra-molecular tape along the -axis direction. The tapes are assembled into a three-dimensional architecture by methyl- and phenyl-C-H⋯O(ring carbon-yl) and phenyl-C-H⋯O(ester carbon-yl) inter-actions. The analysis of the calculated Hirshfeld surface indicates the dominance of H⋯H contacts to the overall surface ( 52.2%). Reflecting other identified points of contact between mol-ecules noted above, O⋯H/H⋯O (23.3%), C⋯H/H⋯C (14.7%) and N⋯H/H⋯N (6.6%) contacts also make significant contributions to the surface.
标题化合物CHNO围绕一个中心氧代哒嗪基环构建（均方根偏差 = 0.0047 Å），该环在最靠近羰基的N原子处连接一个乙酸乙酯基团，在距离羰基第二远和最远的位置分别连接苄基和甲基。氧代哒嗪基环与通过乙酸乙酯基团的最佳平面之间存在近似正交关系[二面角 = 77.48 (3)°]；后者位于中心平面的一侧[N-N-C-C（r = 环，m = 亚甲基，c = 羰基）扭转角为104.34 (9)°]。在晶体中，与N相连的亚甲基的两个H原子形成亚甲基-C-H⋯O（环羰基）或N（哒嗪基）相互作用，从而沿轴方向形成超分子带。这些带通过甲基和苯基-C-H⋯O（环羰基）以及苯基-C-H⋯O（酯羰基）相互作用组装成三维结构。对计算得到的Hirshfeld表面的分析表明，H⋯H接触在整个表面中占主导地位（52.2%）。反映上述分子间其他确定的接触点，O⋯H/H⋯O（23.3%）、C⋯H/H⋯C（14.7%）和N⋯H/H⋯N（6.6%）接触也对表面有显著贡献。
