Korean Journal of Crystallography (한국결정학회지)

Korean Crystallographic Association (한국결정학회)
권호 표지

The Crystal Structure of Cantharidin $(C_{10}H_{12}O_{4})$

Cantharidin$(C_{10}H_{12}O_{4})$의 결정 구조

  • Published : 2002.06.01
Download PDF
⟨ Previous Next ⟩

Abstract

The structure of Cantharidin (Hexahydro-3a,7a-dimethy1-4,7-epoxyisobenzofuran-1,3-dione, C/sub 10/H/sub 12/O/sub 4/)has been determined by X-ray diffraction methods. The crystal system is orthorhombic, space group Pna2/sub 1/, unit cell constants, a＝11.0731(9) (equation omitted), b＝6.7344(4) (equation omitted), c＝12.5000(9) (equation omitted), α＝β＝γ＝90°, V＝932.13(12) (equation omitted), T=296K, Z＝4, D/sub c/＝1.398Mgm/sup -3/. The intensity data were collected on an Enraf-Nonius CAD-4 Diffractometer with graphite monochromated MoKα radiation(λ＝0.71073(equation omitted)). The molecular structure was solved by direct methods and refined by full-matrix least squares to a final R＝4.42% for 759 unique observed F/sub o/>4σ(F/sub o/) reflections and 140 parameters.

X-선 회절법을 이용하여 Cantharidin(Hexahydro-3a,7a-dimethyl-4,7-epoxyisobenzofuran-1,3-dione, C/sub 10/H/sub 12/O/sub 4/)의 결정구조를 규명하였다. 이 결정의 결정계는 사방정계이며 공간군은 Pna2/sub 1/ 이다. 단위포 상수는 a＝11.0731(9) (equation omitted), b＝6.7344(4) (equation omitted), c＝12.5000(9) (equation omitted), α＝β＝γ＝90°, V＝932.13(12) (equation omitted), T=296K, Z＝4, D/sub c/＝1.398Mgm/sup -3/이다. 회절반점들의 세기는 Enraf-Nonius CAD-4 Diffractometer로 얻었으며 MoKα선(λ＝0.71073(equation omitted))을 사용하였다 분자구조는 직접법으로 풀었으며, F/sub o/>4σ(F/sub o/)인 759개의 독립 회절 데이터에 대하여 최소자승법으로 140개의 변수를 정밀화하여 최종 신뢰도 값 R＝4.42%을 얻었다.

Keywords

References

  1. G. S. Wang, J. Ethnopharm., 26, 147 (1989)
  2. M. Zehnder and U. Thewalt, Helv. Chim. Acta, 60, 740 (1977)
  3. Z. Wang, H. Leng and J. Liu, Fenz. Kex. Yu Huax. Yanjiu, 4, 385 (1984)
  4. G. M. Sheldrick, 'SHELXS-97', Program for the solution of crystal structures, Univ. of Gottinggen, Germany (1997)
  5. G. M. Sheldrick, 'SHELXL-97', Program for the refinement of crystal structures, Univ. of Gottinggen, Germany (1997)
  6. L. J. Farrugia, J. Appl. Cryst., 32, 837-838 (1999)
  7. International Tables For X-Ray Crystallography, Vol. III, Kynoch Press Birmingham, England (1986)
  8. M. J. Yoon and Y. H. Kim, Acta Cryst, C51, 1374-1377 (1995)