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Ethyl 6-methyl-4-[2-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)thio-phen-3-yl]-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

ABSTRACT: A new Biginelli compound, C(18)H(25)BN(2)O(4)S(2), containing a boronate ester group was synthesized from a lithium bromide-catalysed reaction. The compound crystallizes with two independent mol-ecules in the asymmetric unit that differ mainly in the conformation of the ester functionality. The crystal structure is stabilized by inter-molecular N-H?O and N-H?S hydrogen bonds involving the 3,4-dihydro-pyrimidine-2(1H)-thione NH groups as donors and the carbonyl O and thio-phene S atoms as acceptors.

SUBMITTER: Decken A

PROVIDER: S-EPMC2961284 | biostudies-literature | 2008 Apr

REPOSITORIES: biostudies-literature

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Ethyl 6-methyl-4-[2-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)thio-phen-3-yl]-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Decken Andreas A Zamora Matthew T MT Duguay Dominique R DR Vogels Christopher M CM Westcott Stephen A SA

Acta crystallographica. Section E, Structure reports online 20080426 Pt 5

A new Biginelli compound, C(18)H(25)BN(2)O(4)S(2), containing a boronate ester group was synthesized from a lithium bromide-catalysed reaction. The compound crystallizes with two independent mol-ecules in the asymmetric unit that differ mainly in the conformation of the ester functionality. The crystal structure is stabilized by inter-molecular N-H⋯O and N-H⋯S hydrogen bonds involving the 3,4-dihydro-pyrimidine-2(1H)-thione NH groups as donors and the carbonyl O and thio-phene S atoms as accepto ...[more]

PMID: 21202410

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