Ather Abdul Qayyum, Tahir M Nawaz, Khan Muhammad Naeem, Khan Misbahul Ain, Athar Muhammad Makshoof
Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):o438-9. doi: 10.1107/S1600536812001535. Epub 2012 Jan 18.
The asymmetric unit of the title compound, C(11)H(10)ClN(3)O, contains two geometrically different mol-ecules, A and B, in both of which the pyridazine rings are essentially planar with r.m.s. deviations of 0.0137 and 0.0056Å, respectively. In mol-ecule A, the dihedral angle between the pyridazine and benzene rings is 6.5 (2)°, whereas in mol-ecule B it is 27.93 (7)°. In mol-ecule B, an intramolecular N-H⋯O hydrogen bond forms an S(5) ring motif. In both molecules, S(6) ring motifs are present due to non-classical C-H⋯N hydrogen bonds. The π-π inter-actions between the pyridazine rings of A mol-ecules [3.4740 (13) Å] and B mol-ecules [3.4786 (17) Å] have very similar centroid-centroid separations. π-π Inter-actions also occur between the benzene rings of B mol-ecules with a centroid-centroid separation of 3.676 (2) Å and a slippage of 1.02 Å. In the crystal, the mol-ecules are linked into chains extending along [010] by C-H⋯N and C-H⋯Cl interactions.
标题化合物C(11)H(10)ClN(3)O的不对称单元包含两个几何结构不同的分子,A和B,在这两个分子中,哒嗪环基本呈平面状,均方根偏差分别为0.0137和0.0056Å。在分子A中,哒嗪环与苯环之间的二面角为6.5 (2)°,而在分子B中为27.93 (7)°。在分子B中,分子内N-H⋯O氢键形成一个S(5)环模式。在两个分子中,由于非经典的C-H⋯N氢键,存在S(6)环模式。A分子[3.4740 (13) Å]和B分子[3.4786 (17) Å]的哒嗪环之间的π-π相互作用具有非常相似的质心-质心间距。B分子的苯环之间也发生π-π相互作用,质心-质心间距为3.676 (2) Å,滑移为1.02 Å。在晶体中,分子通过C-H⋯N和C-H⋯Cl相互作用连接成沿[010]方向延伸的链。