Crystal and molecular structure of 4-t-butyl-5-cyano-2-phenyl-1-thioxo-7-thia-1-phosphabicyclo(2.2.1)hept-2-ene.

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概要

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• The crystal and molecular structures of the title compound were determined by means of X-ray diffraction. Crystal data: C<SUB>16</SUB>H<SUB>18</SUB>NS<SUB>2</SUB>P, <I>M</I><SUB>r</SUB>=319.4, triclinic, <I>a</I>=12.731(2), <I>b</I>=13.143(1), <I>c</I>=12.483(1) Å, α=102.39(1), β=104.34(1), γ=117.96(1)°, <I>V</I>=1648.6 Å<SUP>3</SUP>, space group P\barl, <I>D</I><SUB>m</SUB>=1.30, <I>D</I><SUB>x</SUB>=1.287 g cm<SUP>−3</SUP>, <I>Z</I>=4, μ=4.02 cm<SUP>−1</SUP> (Mo <I>K</I>α). The structure was solved by the direct method and refined by the block-diagonal least-squares method to <I>R</I>=0.082 for 4495 observed reflections. The bond distances and angles are in good agreement with the ordinary values except for the P–S–C bridged angle of 82.5°. An asymmetric unit contains two crystallographically independent molecules, which are rotational isomers along the P–C bond.

• 公益社団法人 日本化学会の論文

著者

• Kozawa Kozo

  Department Of Industrial And Engineering Chemistry Faculty Of Science And Technology Science Univers

• Motoki Shinichi

  Department Of Chemistry Faculty Of Science Science University Of Tokyo

• Saito Takao

  Department Of Biochemistry And Surgery Oita Medical School

• Uchida Tokiko

  Department of Chemistry Faculty of Science The University of Tokyo

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