The Molecular and Crystal Structure of 3,4-Furandicarboxylic Acid Dimethylester

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概要

• 論文の詳細を見る

• The crystals of 3,4-furandicarboxylic acid dimethylester are monoclinic of the space group <I>P</I>⁄2<SUB>1</SUB><I>a</I>, with unit cell dimensions <I>a</I>=12.64, <I>b</I>=8.16, <I>c</I>=7.97 Å, and β=100.0°. An approximate structure was determined by application of the symbolic addition phase determining procedure. After several cycles of least-squares refinement, the discrepancy index for the 901 observed reflections was reduced to 14%. In the molecule the furan ring is planar, and one carbomethoxy group is almost on the same plane as the furan ring, while the other makes an angle of 10.5° with the ring. The bond lengths and angles do not differ appreciably from the values found in the other compounds, except for those of C(3)–C(4)=1.41 Å, C(4)–C(3)–C(6)=131° and C(3)–C(4)–C(7)=132°, the latter two being larger than normal values probably because of interaction between the carbonyl-oxygens. The mode of packing of the molecules and a scheme of twinning found in this crystal is discussed.

• 公益社団法人 日本化学会の論文

著者

• Nakatsu Kazumi

  Department Of Chemistry Faculty Of Science Kwansei Gakuin University

• Shimada Akira

  Department of Chemistry Faculty of Science Osaka City University

• Okada Yasuyoshi

  Department of chemistry, Faculty of Science, Osaka City University

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