The crystal and molecular structures of 2,4,4,6-tetraphenyl-1,4-dihydropyridine and 4-benzyl-1-methyl-2,4,6-triphenyl-1,4-dihydropyridine.
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The crystal structures of 2,4,4,6-Tetraphenyl-1,4-dihydropyridine (<B>1</B>) and 4-benzyl-1-methyl-2,4,6-triphenyl-1,4-dihydropyridine (<B>2</B>) have been determined by the X-ray method. The crystals of <B>1</B> are monoclinic, <I>P</I>2<SUB>1</SUB>⁄<I>a</I>, <I>a</I>=12.883(1), <I>b</I>=12.953(1), <I>c</I>=12.575(1) Å, β=94.95(1)°, <I>V</I>=2090.7(2)Å<SUP>3</SUP>, <I>Z</I>=4, <I>D</I><SUB>x</SUB>=1.225 Mg m<SUP>−3</SUP>. <B>2</B> is triclinic <I>P</I>\bar1, <I>a</I>=7.786(1), <I>b</I>=14.324(1), <I>c</I>=10.759(1) Å, α=90.51(1), β=106.89(1), γ=92.02(1)°, <I>V</I>=1147.2(2)Å<SUP>3</SUP>, <I>Z</I>=2, <I>D</I><SUB>x</SUB>=1.196 Mg m<SUP>−3</SUP>. The final <I>R</I> values are 0.037 and 0.044 for <B>1</B> and <B>2</B>, respectively. The 1,4-dihydropyridine ring of <B>1</B> is a flat twisted boat, while that of <B>2</B> has a boat conformation with the apexes at N(1) and C(4). For <B>1</B> the dihedral angles of the phenyl rings and the plane of four C atoms, C(2), C(3), C(5), and C(6), of the pyridine ring are 46.6, 106.4, 62.3, and 30.5° for 2-, 4-, 4-, and 6-phenyl rings, respectively. The corresponding angles of <B>2</B> are 30.4, 50.2, and 39.1° for 2-, 4-, and 6-phenyl rings. The phenyl ring of benzyl group covers to the pyridine ring making the dihedral angle between these planes of 133.7°. The bond between C(4) and the methylene carbon is 1.576 Å, which is longer than the normal Csp<SUP>2</SUP>–Csp<SUP>3</SUP> length.
- 公益社団法人 日本化学会の論文
著者
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Iwasaki Fujiko
Department Of Applied Physics And Chemistry The University Of Electro-communications
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Maeda Koko
Department Of Chemistry Faculty Of Science Ochanomizu University
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Watanabe Toshiya
Department Of Biochemistry Osaka University Medical School
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