Jasmine Nithianantham Jeeva, Muthiah Packianathan Thomas, Stanley Nithianantham
School of Chemistry, Bharathidasan University, Tiruchirappalli 620 024, Tamil Nadu, India.
Acta Crystallogr Sect E Struct Rep Online. 2014 Sep 13;70(Pt 10):o1107-8. doi: 10.1107/S1600536814020285. eCollection 2014 Oct 1.
The title compound, C5H6N4O, is approximately planar, with an angle of 11.04 (15)° between the planes of the pyrimidine ring and the non-H atoms of the carboximidamide unit. The mol-ecule adopts an E configuration about the C=N double bond. In the crystal, adjacent mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(10) ring motif. The dimers are further linked via N-H⋯N and O-H⋯N hydrogen bonds into a sheet structure parallel to the ac plane. The crystal structure also features N-H⋯O and weak C-H⋯O hydrogen bonds and offset π-π stacking inter-actions between adjacent pyrimidine rings [centroid-centroid distance = 3.622 (1) Å].
标题化合物C₅H₆N₄O近似呈平面结构，嘧啶环平面与羧基亚胺酰胺单元的非氢原子平面之间的夹角为11.04 (15)°。分子围绕C=N双键采取E构型。在晶体中，相邻分子通过N-H⋯O氢键对相连，形成具有R 2 (2)(10)环 motif的反演二聚体。二聚体通过N-H⋯N和O-H⋯N氢键进一步连接成平行于ac平面的层状结构。晶体结构还具有N-H⋯O和弱C-H⋯O氢键以及相邻嘧啶环之间的偏移π-π堆积相互作用[质心-质心距离 = 3.622 (1) Å]。
