Bukhari Mujahid Hussain, Siddiqui Hamid Latif, Ahmad Naveed, Siddiqui Waseeq Ahmad, Parvez Masood
Acta Crystallogr Sect E Struct Rep Online. 2009 Jan 28;65(Pt 2):o390. doi: 10.1107/S1600536809002748.
The title compound, C(16)H(11)BrClN(3), contains pairs of mol-ecules lying about inversion centers linked by amino-pyrimidine N-H⋯N hydrogen bonds. The eight-membered rings thus formed are represented by the R(2) (2)(8) motif in graph-set notation. The second H atom of the amine group shows a rather weak inter-action with two Br atoms, resulting in bifurcated N-H⋯(Br,Br) hydrogen bonds. The dihedral angles between the mean planes of the benzene rings and the mean plane of the heterocyclic ring are 8.98 (15) and 35.58 (10)°. The Br and Cl atoms show substitutional disorder, with site-occupancy factors of 0.599 (2) and 0.401 (2), respectively.
标题化合物C(16)H(11)BrClN(3)包含通过氨基嘧啶N-H⋯N氢键与反演中心相连的分子对。如此形成的八元环在图形集表示法中由R(2) (2)(8) motif表示。胺基的第二个H原子与两个Br原子表现出相当弱的相互作用,形成分叉的N-H⋯(Br,Br)氢键。苯环的平均平面与杂环的平均平面之间的二面角分别为8.98 (15)和35.58 (10)°。Br和Cl原子表现出取代无序,占位因子分别为0.599 (2)和0.401 (2)。