中文摘要：

混合物， N-(pyrimidin-2-yl )-N-methoxycarbonyl-thiourea, 被综合了。单个水晶结构被 X 光检查衍射计决定了。水晶属于与空间组 P-1 和 a=0.72152 (4 ) 三斜晶系 nm， b=0.8056 (4 ) nm， c=0.90772 (5 ) nm， =105.141 (4 )  ?胦 吗？？

英文摘要：

The compound, N-（pyrimidin-2-yl）-N＇-methoxycarbonyl-thiourea, has been synthesized. The single crystal structure has been determined by an X-ray diffractometer. The crystal belongs to triclinic with space group P-1 and a=0.72152（4） nm, b=0.8056（4） nm, c=0.90772（5） nm, α= 105.141（4）°, β=94.588（4）°, γ= 115.415（4）°, F（000）= 220, the unit cell volume V=0.45704（4） nm^3, the molecule number in one unit cell Z=2, the absorption coefficient μ=0.333 mm^-1, the calculated density Dc= 1.542 g/cm^3. The theoretical investigation of the title compound was carried out with B3LYP/6-311G, HF/6-311G and MP2/6-311G methods, and the atomic charges and natural bond orbital analysis were also discussed.