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, István Hermecz

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

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 AMI 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.

Original languageEnglish
Pages (from-to)2175-2184
Number of pages10
JournalHeterocycles
Volume45
Issue number11
DOIs
Publication statusPublished - Jan 1 1997

ASJC Scopus subject areas

  • Analytical Chemistry
  • Pharmacology
  • Organic Chemistry

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