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Preparation, Crystal Structure and Theoretical Calculation of N ‐(Pyrimidin‐2‐yl)‐ N′ ‐methoxycarbonyl‐thiourea
Author(s) -
Ren YingHui,
Song JiRong,
Xu KangZhen,
Ma HaiXia,
Huang Jie,
Fu DingWei,
Hu HuaiMing
Publication year - 2007
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200790095
Subject(s) - chemistry , triclinic crystal system , thiourea , diffractometer , crystallography , crystal structure , molecule , crystal (programming language) , density functional theory , computational chemistry , organic chemistry , computer science , programming language
Abstract 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 D c =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.