Ragavan R Venkat, Vijayakumar V, Sarveswari S, Ng Seik Weng, Tiekink Edward R T
Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 30;66(Pt 10):o2682. doi: 10.1107/S1600536810038560.
In the title pyrazole derivative, C(25)H(26)ClFN(4)O(3), both benzene rings are twisted out of the plane through the pyrazole ring, with dihedral angles of 67.62 (10) and 27.63 (10)° for the fluoro- and chloro-substituted rings, respectively. The dihedral angle between the two benzene rings is 64.54 (9)°. The piperazine ring (with a chair conformation) is linked to the pyrazole ring via a carbonyl spacer and is orientated to lie to one side of the pyrazole plane. In addition to an intra-molecular C-H⋯N contact, there are inter-molecular C-H⋯O inter-actions, which generate a supra-molecular chain with an undulating topology along the c axis that is sustained by alternating centrosymmetric ten-membered {⋯HCNCO}(2) and {⋯HC3O}(2) synthons.
在标题吡唑衍生物C(25)H(26)ClFN(4)O(3)中,两个苯环均通过吡唑环扭转出平面,氟代和氯代环的二面角分别为67.62 (10)°和27.63 (10)°。两个苯环之间的二面角为64.54 (9)°。哌嗪环(呈椅式构象)通过羰基间隔基与吡唑环相连,并取向于位于吡唑平面的一侧。除了分子内的C-H⋯N接触外,还存在分子间的C-H⋯O相互作用,这些相互作用产生了一个沿c轴具有起伏拓扑结构的超分子链,该链由交替的中心对称十元{⋯HCNCO}(2)和{⋯HC3O}(2)合成子维持。