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Issue 4, 2010
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Effect of substitution on molecular conformation and packing features in a series of aryl substituted ethyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates

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Abstract

The supramolecular structures of eight aryl protected ethyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates were analyzed in order to understand the effect of variations in functional groups on molecular geometry, conformation and packing of molecules in the crystalline lattice. It is observed that the existence of a short intra-molecular C–H⋯π interaction between the aromatic hydrogen of the aryl ring with the isolated double bond of the six-membered tetrahydropyrimidine ring is a key feature which imparts additional stability to the molecular conformation in the solid state. The compounds pack via the cooperative involvement of both N–H⋯S[double bond, length as m-dash]C and N–H⋯O[double bond, length as m-dash]C intermolecular dimers forming a sheet like structure. In addition, weak C–H⋯O and C–H⋯π intermolecular interactions provide additional stability to the crystal packing.

Graphical abstract: Effect of substitution on molecular conformation and packing features in a series of aryl substituted ethyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates

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Supplementary files

Article information


Submitted
21 Sep 2009
Accepted
06 Nov 2009
First published
09 Dec 2009

CrystEngComm, 2010,12, 1205-1216
Article type
Paper

Effect of substitution on molecular conformation and packing features in a series of aryl substituted ethyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates

S. K. Nayak, K. N. Venugopala, D. Chopra, Vasu and T. N. G. Row, CrystEngComm, 2010, 12, 1205
DOI: 10.1039/B919648J

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