In:
Chinese Journal of Chemistry, Wiley, Vol. 25, No. 4 ( 2007-04), p. 510-514
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.
Type of Medium:
Online Resource
ISSN:
1001-604X
,
1614-7065
DOI:
10.1002/cjoc.200790095
Language:
English
Publisher:
Wiley
Publication Date:
2007
detail.hit.zdb_id:
2144352-X
SSG:
6,25
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