Tahir M Nawaz, Khan Abdul Haleem, Iqbal Mohammad S, Shad Hazoor Ahmad, Yaqub Muhammad
Acta Crystallogr Sect E Struct Rep Online. 2012 Sep 1;68(Pt 9):o2687. doi: 10.1107/S1600536812034757. Epub 2012 Aug 11.
The title compound, C(19)H(18)N(4)O(4)S, exists as a zwitterion in the solid state, with nominal proton transfer from a phenol group to the imine N atom. The 2,3-dihy-droxy-benzaldehyde fragment is oriented at a dihedral angle of 35.51 (11)° to the adajacent aniline group and makes a dihedral angle of 76.99 (6)° with the 4,6-dimethyl-pyrimidin-2-amine group. Intra-molecular O-H⋯O and N-H⋯O hydrogen bonds close S(5) and S(6) rings, respectively; the same O atom accepts both bonds. In the crystal, polymeric chains along [001] are formed from mol-ecules joined end-to-end by N-H⋯O and O-H⋯N hydrogen bonds; these feature R(2) (3)(6) loops. The polymeric chains are linked by C-H⋯O inter-actions and there are π-π inter-actions between the pyrimidine rings with a centroid-centroid distance of 3.446 (2) Å.
标题化合物C(19)H(18)N(4)O(4)S在固态时以两性离子形式存在，质子名义上从酚羟基转移至亚胺氮原子。2,3 - 二羟基苯甲醛片段与相邻苯胺基团的二面角为35.51 (11)°，与4,6 - 二甲基嘧啶 - 2 - 胺基团的二面角为76.99 (6)°。分子内的O - H⋯O和N - H⋯O氢键分别形成S(5)和S(6)环；同一个氧原子接受这两种氢键。在晶体中，沿[001]方向的聚合物链由分子通过N - H⋯O和O - H⋯N氢键首尾相连形成；这些具有R(2) (3)(6)环。聚合物链通过C - H⋯O相互作用连接，嘧啶环之间存在π - π相互作用，质心间距为3.446 (2) Å。
