Study of short hydrogen bonds. I. Structures of 4-methylpiperidinium hydrogen bis(p-methylbenzoate) and piperidinium hydrogen bis(p-methylbenzoate).

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概要

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• The crystal structures of 4-methylpiperidinium hydrogen bis(<I>p</I>-methylbenzoate) <B>1</B> and piperidinium hydrogen bis(<I>p</I>-methylbenzoate) <B>2</B> have been determined by X-ray diffraction method. Crystal data: <B>1</B>, monoclinic, <I>P</I>2<SUB>1</SUB>⁄<I>n</I> (No. 14), <I>a</I>=19.260(2), <I>b</I>=8.0061(5), <I>c</I>=14.065(1) Å, β=94.391(7)°, <I>V</I>=2162.5(3) Å<SUP>3</SUP>, <I>Z</I>=4, <I>D<SUB>x</SUB></I>=1.141 g cm<SUP>−3</SUP>; <B>2</B>, orthorhombic, <I>Pcan</I> (No. 60), <I>a</I>=10.292(1), <I>b</I>=25.248(4), <I>c</I>=7.763(2) Å, <I>V</I>=2017.2(5) Å<SUP>3</SUP>, <I>Z</I>=4, <I>D<SUB>x</SUB></I>=1.177 g cm<SUP>−3</SUP>. Final <I>R</I> values for <B>1</B> and <B>2</B> are 0.088 and 0.065 for 3446 and 1510 unique reflections, respectively. In both crystals the piperidinium cations and the hydrogen bis(benzoate) anions are held together by two kinds of N–H···O hydrogen bonds. The structure of <B>2</B> is disordered around a two-fold axis. Two benzoate residues in the anions are linked by the very short O–H···O hydrogen bonds; in <B>1</B> asymmetric [O···O 2.505(3), O–H 1.07(5), H···O 1.48(5) Å, O–H···O 158(5)°]; in <B>2</B> crystallographically symmetric [O···O related by the two-fold axis 2.473(4), O···H 1.25(5) Å, O···H···O 163(5)°]. The short hydrogen bonds in hydrogen bis(carboxylate) anions are discussed with reference to the crystal structures of <B>1</B> and <B>2</B>.

• 公益社団法人 日本化学会の論文

著者

• Kashino Setsuo

  Department Of Chemistry Faculty Of Science Okayama University

• Haisa Masao

  Department of Chemistry Faculty of Science Kwansei Gakuin University

• Misaki Shintaro

  Department of Chemistry, Faculty of Science, Okayama University

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