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Abstract <p>A new crystal form (<i>Z</i>′&#xa0;=&#xa0;3) of 15-ene-steviol, 13-hydroxy-<i>ent</i>-kaur-15-ene-19-oic acid, is prepared. A homochiral “head-to-head, tail-to-tail” cyclic dimer (previously unknown associate for compounds with a kaurane skeleton) is determined by XRD. The conducted quantum chemical calculations indicate that the dimer has a strained geometry, both in crystal and gas phases, which is manifested as a significant deviation from the carboxyl synthon plane. The topological analysis and the electron density Laplacian analysis show that the lone pairs of carbonyl groups deviate from bond paths.</p>

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Unusual Type of a “Head-to-Head, Tail-to-Tail” Homochiral Cyclic Dimer in the 15-Ene-Steviol Crystal Hydrate

  • 期刊论文

  • 发表日期：

    2025年3月28日

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  • D. P. Gerasimova,
  • O. V. Andreeva,
  • A. F. Saifina,
  • O. A. Lodochnikova

摘要

Abstract

A new crystal form (Z′ = 3) of 15-ene-steviol, 13-hydroxy-ent-kaur-15-ene-19-oic acid, is prepared. A homochiral “head-to-head, tail-to-tail” cyclic dimer (previously unknown associate for compounds with a kaurane skeleton) is determined by XRD. The conducted quantum chemical calculations indicate that the dimer has a strained geometry, both in crystal and gas phases, which is manifested as a significant deviation from the carboxyl synthon plane. The topological analysis and the electron density Laplacian analysis show that the lone pairs of carbonyl groups deviate from bond paths.