The crystal and molecular structures of pyrrolidinium p-chlorobenzoate and pyrrolidinium p-toluate.

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概要

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• The crystal structures of pyrrolidinium <I>p</I>-chlorobenzoate (PYC) and pyrrolidinium <I>p</I>-toluate (PYT) have been determined from visually estimated Cu <I>K</I>α data. The crystals of PYC are orthorhombic, space group Pbca, <I>a</I>=9.53(1), <I>b</I>=27.28(3), <I>c</I>=9.39(2) Å, and <I>Z</I>=8. Those of PYT are monoclinic, space group P2<SUB>1</SUB>/c, <I>a</I>=14.66(3), <I>b</I>=9.00(2), <I>c</I>=9.44(1) Å, β=101.3(4)° and <I>Z</I>=4. The structures of PYC and PYT were refined by the blockdiagonal least-squares method to <I>R</I> values of 0.073 and 0.089 for 855 and 1277 non-zero reflections, respectively. In both PYC and PYT, the pyrrolidinium and benzoate ions are linked together by two kinds of N–H…O hydrogen bonds to form a ribbon along the twofold screw axis. The shorter hydrogen bond [N…O 2.697(7) Å for PYC, 2.674(5) Å for PYT] lies nearly perpendicular to the twofold screw axis, and the longer bond [N…O 2.730(7) Å for PYC, 2.738(5) Å for PYT] makes an angle of about 20° with the axis. The O…N…O angle is near to the regular tetrahedral angle [105.4(2)° for PYC, 107.1(2)° for PYT]. The crystals of PYG are isomorphous with those of piperidinium <I>p</I>-chlorobenzoate, piperidinium <I>p</I>-bromobenzoate, piperidinium <I>p</I>-toluate and pyrrolidinium <I>p</I>-bromobenzoate, but PYT crystallizes in a subgroup of the space group of the others because of the cooperative effects of the bulkiness of the methyl group and the ring size of the base moiety. The pyrrolidine rings in PYC and PYT take an approximate C<SUB>S</SUB> symmetry.

著者

• Kashino Setsuo

  Department Of Chemistry Faculty Of Science Okayama University

• Haisa Masao

  Department of Chemistry Faculty of Science Kwansei Gakuin University

• Kataoka Shin-ichi

  Department of Chemistry, Faculty of Science, Okayama University

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