Polymorphism and crystal structure of chiral smectogenic 4'-heptyloxy-4-biphenylyl p-[(S)-2-methylbutyl]benzoate.
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概要
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Two crystal forms <B>1</B> and <B>2</B> were found for the title compound. DSC measurements showed that the two crystals transform to different mesophases (Sm<SUP>*</SUP> I and Sm<SUP>*</SUP> J). Crystal data. 4′-Heptyloxy-4-biphenylyl <I>p</I>-[(<I>S</I>)-2-methylbutyl]benzoate, <B>1</B>, <I>M</I><SUB>r</SUB>=458.61, C<SUB>31</SUB>H<SUB>38</SUB>O<SUB>3</SUB>, monoclinic, <I>P</I>2<SUB>1</SUB>, <I>T</I>=298 K, <I>a</I>=15.065(3), <I>b</I>=45.59(2), <I>c</I>=5.636(1) Å, β=95.51(2)°, <I>V</I>=4109(2) Å<SUP>3</SUP>, <I>Z</I>=6, <I>d</I><SUB>x</SUB>=1.118 Mg m<SUP>−3</SUP>, μ=0.475 mm<SUP>−1</SUP>, <I>F</I>(000)=1488; <B>2</B>, triclinic, <I>P</I>1, <I>a</I>=13.37(2), <I>b</I>=22.96(2), <I>c</I>=10.213(5) Å, α=105.55(5), β=105.22(6), γ=102.31(9)°, <I>V</I>=2775(5) Å<SUP>3</SUP>, <I>Z</I>=4, <I>d</I><SUB>x</SUB>=1.102 M gm<SUP>−3</SUP>. The crystal structure of <B>1</B> has been determined by single crystal X-ray analysis. Final <I>R</I> was 0.109. The crystal has a distinct layer structure similar to that of a smectic liquid crystal. Two of the three crystallographically independent molecules with extended paraffin chains have parallel arrangement, to which the third molecule with a twisted and highly disordered chain is antiparallel. The paraffin chains of the parallel molecules in a layer have close contacts with each other. Such contacts would enhance the intra-layer interaction which causes the transition to Sm<SUP>*</SUP> I.
- 公益社団法人 日本化学会の論文
著者
-
OHASHI Yuji
Department of Chemistry and Materials Science Tokyo Institute of Technology
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Hori Kayako
Department Of Chemistry College Of Humanities And Sciences Nihon University
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