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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

Nayak, Susanta K and Venugopala, KN and Chopra, Deepak and Vasu, * and Row, TN Guru (2010) 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. In: CrystEngComm, 12 (4). pp. 1205-1216.

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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-carboxyl ates 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 center dot center dot center dot pi 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 center dot center dot center dot S=C and N-H center dot center dot center dot O=C intermolecular dimers forming a sheet like structure. In addition, weak C-H center dot center dot center dot O and C-H center dot center dot center dot pi intermolecular interactions provide additional stability to the crystal packing.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Royal Society of Chemistry.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 23 Jun 2010 11:08
Last Modified: 19 Sep 2010 05:59
URI: http://eprints.iisc.ernet.in/id/eprint/26936

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