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The crystal and molecular structure of tetrahydro‐thiazole‐2‐thione
Author(s) -
XiaoJie Xu,
GongDu Zhou,
YuZhen Han,
ChongXi Li
Publication year - 1984
Publication title -
acta chimica sinica english edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 0256-7660
DOI - 10.1002/cjoc.19840020204
Subject(s) - chemistry , cndo/2 , diffractometer , monoclinic crystal system , crystallography , crystal (programming language) , molecule , crystal structure , thiazole , dipole , charge (physics) , stereochemistry , quantum mechanics , physics , organic chemistry , computer science , programming language
The crystal of tetrahydrothiazole‐2‐thione (TTT) belongs to monoclinic system. Space group P 2 1 / n. There are eight molecules in an unit cell with parameters a = 13.844(7)Å, b = 5.614 (2)Å, c = 13.516 (7)Å, β=95.08 (5)°, V =1046.3 (9)Å 3 The three dimensional intensity data were obtained on a Syntex R3 four‐circle diffractometer, and the number of the independent diffractions amounted to 1906. The structure was solved by direct method and refined by block‐diagonal least‐squares method. The final R is 0.082. In crystal, the molecular structure is between 1 and 2 in which S(1), S(2), N and C(1) are coplanar with conjugation. We use CNDO/2 programmes written by ourselves on Eclipse computer to compute the electronic energies, molecular total energies, dipole moments, the charge densities and net charges of each atom of TTT and its N ‐benzoylated derivative. The color of the acylated TTT and its properties for aminolysis are discussed.