The crystal and molecular structure of 3-(1,4-epoxy-2-hydroxy-2,6,6-trimethylcyclohexyl)-1-methyl-2-propyl p-nitrobenzoate.
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概要
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The relative configuration of natural 3,6-epoxy-5-hydroxy-5,6-dihydro-β-ionol, C<SUB>13</SUB>H<SUB>22</SUB>O<SUB>3</SUB>, a principal tobacco constituent, has been established by an X-ray crystal structure analysis of its <I>p</I>-nitrobenzoate, C<SUB>20</SUB>H<SUB>25</SUB>NO<SUB>6</SUB>, as (±)-(1<I>R</I>,2<I>R</I>,5<I>S</I>)-2,5-epoxy-2-[(1<I>E</I>,3<I>S</I>)-3-hydroxy-1-butenyl]-1,3,3-trimethyl-1-cyclohexanol. The derivative crystallizes in space group P\bar1 with <I>a</I>=11.618(1), <I>b</I>=12.373(2), <I>c</I>=7.934(1) Å, α=108.43(1), β=108.89(1), γ=95.95(1)° and <I>Z</I>=2. The crystal structure was solved by the direct phasing method and refined by the blockdiagonal least-squares method to the final <I>R</I> index of 0.073 for 2550 reflections. The hydrogen bondings linking the two molecules placed in pairs around a crystallographic center of symmetry are disordered over two sites in the crystal.
- 公益社団法人 日本化学会の論文
著者
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KITANO Yukishige
Toray Research Center
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ASHIDA Tamaichi
Faculty of Engineering, Nagoya University
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Kondo Hisao
Basic Research Laboratories, Toray Industries, Inc.
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Kato Tetsuya
Basic Research Laboratories, Toray Industries, Inc.
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