CAJ | 학술논문

以2-氨基-4,6-二甲氧基嘧啶、硫氰酸钾和苯甲酰氯为原料,在乙酸乙酯中合成了1-苯甲酰基-3-(4,6-二甲氧基嘧啶-2-氨基)硫脲,并用X射线单晶衍射法测定其晶体结构.结果表明每个结构单元中有4个分子,该化合物属于三斜系, P?1空间群,a=0.9040(2)nm, b=1.8285(4)nm, c=1.8931(5) nm,α=70.217(4)o,β=80.583(4)o,γ=84.110(4)o,V=2901.3(12)?3,Dc=1.458 g/cm3,μ=0.242 mm-1, F(000)=1328, Z=8,R=0.0637,由2095个可观测衍射点[FO>4sig(FO)]得到的wR=0.1698.同层中相邻分子间的分子间氢键N—H???S (DA)和C—H???O (DA)的交叉作用以及层与层之间弱的π???π堆积作用使得化合物形成网状超分子结构.该结构的化合物具有良好的生物活性.
이2-안기-4,6-이갑양기밀정、류청산갑화분갑선록위원료,재을산을지중합성료1-분갑선기-3-(4,6-이갑양기밀정-2-안기)류뇨,병용X사선단정연사법측정기정체결구.결과표명매개결구단원중유4개분자,해화합물속우삼사계, P?1공간군,a=0.9040(2)nm, b=1.8285(4)nm, c=1.8931(5) nm,α=70.217(4)o,β=80.583(4)o,γ=84.110(4)o,V=2901.3(12)?3,Dc=1.458 g/cm3,μ=0.242 mm-1, F(000)=1328, Z=8,R=0.0637,유2095개가관측연사점[FO>4sig(FO)]득도적wR=0.1698.동층중상린분자간적분자간경건N—H???S (DA)화C—H???O (DA)적교차작용이급층여층지간약적π???π퇴적작용사득화합물형성망상초분자결구.해결구적화합물구유량호적생물활성.
1-Benzoyl-3-(4,6-dimethoxylpyrimidin-2-yl)thiourea was synthesized with 2-amino-4,6-dimethoxyl pyrimidine, potassium thiocyanate and benzoyl chloride in ethyl acetate. Its structure was characterized by X-ray diffraction analysis, which shows four molecules in each structural unit. The crystal belongs to triclinic, space group P?1 with a=0.9040(2)nm, b=1.8285(4)nm, c=1.8931(5) nm,α=70.217(4) o,β=80.583(4) o,γ=84.110(4)o, V=2901.3(12)?3, Dc=1.458 g/cm3,μ(MoKα)=0.242 mm-1, F(000)=1328, Z=8, R=0.0637, wR=0.1698 for 2095 observed reflections [FO>4sig(FO)]. The existence of the staggered intermolecular N—H???S (DA) and complementary C—H???O (DA) hydrogen bonds between the adjacent molecules in the same layer, together with the weak π???π stacking interactions between the near two layers, leads to the formation of multi-dimensional supramolecular networks. This type of compound has nice effect on growth regulation of wheat.