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5-Acetyl-4-(2-chloro-phen-yl)-6-methyl-3,4-dihydro-pyrimidine-2(1H)-thione.


ABSTRACT: In the title mol-ecule, C(13)H(13)ClN(2)OS, the heterocyclic ring adopts a flattened boat conformation with the plane through the four coplanar atoms making a dihedral angle of 85.6?(1)° with the benzene ring, which adopts an axial orientation. The thionyl, acetyl and methyl groups all have equatorial orientations. Inter-molecular N-H?O, N-H?S and C-H?S hydrogen bonds are found in the crystal structure. A weak C-H?? inter-action involving the benzene ring also occurs.

SUBMITTER: Anuradha N 

PROVIDER: S-EPMC2972027 | biostudies-literature | 2009 Nov

REPOSITORIES: biostudies-literature

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5-Acetyl-4-(2-chloro-phen-yl)-6-methyl-3,4-dihydro-pyrimidine-2(1H)-thione.

Anuradha N N   Thiruvalluvar A A   Pandiarajan K K   Chitra S S   Butcher R J RJ  

Acta crystallographica. Section E, Structure reports online 20091114 Pt 12


In the title mol-ecule, C(13)H(13)ClN(2)OS, the heterocyclic ring adopts a flattened boat conformation with the plane through the four coplanar atoms making a dihedral angle of 85.6 (1)° with the benzene ring, which adopts an axial orientation. The thionyl, acetyl and methyl groups all have equatorial orientations. Inter-molecular N-H⋯O, N-H⋯S and C-H⋯S hydrogen bonds are found in the crystal structure. A weak C-H⋯π inter-action involving the benzene ring also occurs. ...[more]

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