Preparation, Crystal Structure and Theoretical Calculation of N-（Pyrimidin-2-yl）-N＇-methoxycarbonyl-thiourea

• Published in: Chinese journal of chemistry Vol. 25; no. 4; pp. 510 - 514
• Main Author: 任莹辉 宋纪蓉 徐抗震 马海霞 黄洁 傅丁薇 胡怀明
• Format: Journal Article
• Language: English
• Published: 2007
• Subjects: N-（嘧啶-2-基）-N＇-甲氧酰基硫脲; 晶体结构; 理论计算; 量子化学
• ISSN: 1001-604X; 1614-7065

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.