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Paper | Regular issue | Vol 45, No. 11, 1997, pp.2175-2184
Published online, 1st January, 1970
DOI: 10.3987/COM-97-7919
Crystal and Molecular Structure of a Rimazolium®Decomposition Product.Calculation of Pyramidality of Analogous Cyclic Amides

Kálmán Simon,* Levente Pusztay, Miklós Hanusz, Zsolt Böcskei, Benjamin Podányi, Miklós Fehér, and István Hermecz

*CHINOIN Pharmaceutical and Chemical Works Ltd., P. O. Box 110, H-1325 Budapest, Hungary


The solid state structure of 10 was determined by X-Ray investigations, and stereostructure of 1,6,7,8,9,9a-hexahydro-4H-pyrido[1,2-a]pyrimidin-4-ones were studied by semiempirical quantum chemical calculations at the AM1 level. While 9a-unsubstituted 1-methyl-1,6,7,8,9,9a-hexahydro-4H-pyrido[1,2-a]pyrimidin-4-ones adopt a cis-fused conformation, 9a-ethoxy-1-methyl derivative has a trans-fused conformation to avoid a serious non-bonding interaction between 9a-ethoxy and 1-methyl groups in cis-fused one.