2-(4-溴苯胺基)-6-(4-氯苯基)-5-甲氧羰基-4-甲基-3,6-二氢嘧啶-1-鎓氯化物
2-(4-Bromo-anilino)-6-(4-chloro-phen-yl)-5-meth-oxy-carbonyl-4-methyl-3,6-dihydro-pyrimidin-1-ium chloride.
作者信息
Venugopala K N, Nayak Susanta K, Odhav Bharti
机构信息
Department of Biotechnology and Food Technology, Durban University of Technology, Durban 4001, South Africa.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 9;69(Pt 4):o518-9. doi: 10.1107/S1600536813006296. Print 2013 Apr 1.
In the title molecular salt, C19H18BrClN3O2 (+)·Cl(-), the dihedral angles between the pyrimidine ring and the chlorobenzene and bromobenzene rings are 72.4 (2) and 45.5 (2)°, respectively. The dihedral angle between the chlorobenzene and bromobenzene rings is 27.5 (2)°. The conformation of the mol-ecule is stabilized by an intra-molecular C-H⋯O inter-action. In the crystal, the anion and cation are linked by an N-H⋯Cl hydrogen bond. Pairs of weak C-H⋯O and C-H⋯Cl hydrogen bonds form inversion dimers. Further N-H⋯Cl hydrogen bonds form R 2 (1)(6) motifs and link the dimers into chains along [101]. Br⋯Cl short contacts [3.482 (2) Å] inter-link the hydrogen-bonded chains along the b-axis direction.
在标题分子盐C19H18BrClN3O2(+)·Cl(-)中，嘧啶环与氯苯环和溴苯环之间的二面角分别为72.4 (2)°和45.5 (2)°。氯苯环和溴苯环之间的二面角为27.5 (2)°。分子构象通过分子内C—H⋯O相互作用得以稳定。在晶体中，阴离子和阳离子通过N—H⋯Cl氢键相连。成对的弱C—H⋯O和C—H⋯Cl氢键形成反演二聚体。进一步的N—H⋯Cl氢键形成R2(1)(6) motif，并将二聚体沿[101]方向连接成链。Br⋯Cl短接触[3.482 (2) Å]沿b轴方向将氢键链相互连接。
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