The Crystal Structure of Ascochlorin <I>p</I>-Bromobenzenesulfonate

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概要

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• The structure of ascochlorin, C<SUB>23</SUB>H<SUB>29</SUB>O<SUB>4</SUB>Cl, has been determined by the three-dimensional X-ray crystal structure analysis of ascochlorin <I>p</I>-bromobenzenesulfonate. The crystal is orthorhombic, space group <I>P</I>2<SUB>1</SUB>2<SUB>1</SUB>2<SUB>3</SUB>, with four molecules in a unit cell of dimensions, <I>a</I>=13.86, <I>b</I>=30.04, and <I>c</I>=6.82 Å. The structure was solved by the heavy atom method and refined by the method of block-matrix least-squares. The final <I>R</I> value was 0.102 for 1627 independent reflexions. Ascochlorin consists of (3-chloro) orcylic aldehyde and (2,3,4-trimethyl) cyclohexanone moieties which are connected with each other through a zigzag chain of <I>trans</I>-(3-methyl)penta(2,4)diene. The cyclohexanone ring takes a typical chair form, and the intramolecular hydrogen bond exists in the orcylic aldehyde residue. The absolute configuration was determined by the anomalous dispersion method.

• 公益社団法人 日本化学会の論文

著者

• Iitaka Yoichi

  Faculty Of Medicine Teikyo University

• Iitaka Yoichi

  Faculty of Pharmaceutical Sciences, The University of Tokyo

• Nawata Yoshiharu

  Research Laboratories, Chugai Pharmaceutical Co., Ltd.

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