한국결정학회지 (Korean Journal of Crystallography)

한국결정학회 (Korean Crystallographic Association)
권호 표지

Tricyclazole, $C_9H_7N_3S$ 의 분자 및 결정구조

The Molecular and Crystal Structure of tricyclazole, $C_9H_7N_3S$

  • Keun Il Park (Department of Chemical Engineering, University of seoul) ;
  • Young Kie Kim (Department of Chemical Engineering, University of seoul) ;
  • Sung Il Cho (Department of Chemical Engineering, University of seoul) ;
  • Man Hyung Yoo (Department of Chemical Engineering, University of seoul)
  • 발행 : 2002.12.01
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초록

X선 회절법을 이용하여 Tricyclazole, C/sub9/H/sub7/N₃S 분자 및 결정 구조를 규명하였다. 화합물의 결정학 자료: Orthorhombic 공간군 Pca2₁, a=14.889(1) Å, b=7.444(1) Å, c=15.189(2) Å, V=1683.3(3) ų, Z= 8분자 구조는 직접법으로 풀었고 완전최소자승법으로 정밀화하여 1533(F/sub o//sup 2/>4σ(F/sub o//sup 2/))인 독립회절반점에 대하여 최종 신뢰도값 R=0.047을 얻었다. 구조 해석 결과 두 분자가 asymmetric 단위로 구성되어 있으며 각각의 분자는 서로 거의 평형을 이루면서 b축 방향으로 유사 4-fold screw를 이루고 있었다.

The molecular and crystal structure of Tricyclazole, C/sub9/H/sub7/N₃S, has been determined by single crystal x-ray diffraction study. Crystallographic data for title compound: Pca2₁, a=14.889(1) Å, b=7.444(1) Å, c=15.189(2) Å, V=1683.3(3) ų, Z= 8. The molecular structure model was solved by direct methods and refined by full-matrix least-squares. The final reliable factor, R, is 0.047 for 1533 independent reflections (F/sub o//sup 2/)). The asymmetry unit contains two molecules which are in plate conformation, parallel to each other and related by a pseudo four-fold screw on the b-direction.

키워드

참고문헌

  1. Froyd, J. D., Phytophathology, 66, 1135 (1976)
  2. Kalman, A., and Argay, G., Journal of Molecular Structure, 102, 391 (1983)
  3. Buchel, K. H., 'Chemistry of Pesticide', John Willey and Sons Pess, New York, 299 (1983)
  4. Enraf-Nonius, CAD4 software, version 5.0. Enraf Nonius, Delft, The Netherlands (1989)
  5. Hall, S. R., Flack, H. D. and Stewart, J. M., Xtal 3.2, Reference Manual. Univs of Western Australia, Australia and Maryland, USA (1992)
  6. Sheldrick, G. M., SHELXS-86. Program for the Solution of Crystal Structures from diffraction Data, Univ. of G ttingen, Germany (1986)
  7. Sheldrick, G. M., SHELXL-93. Program for the Refinement of Crystal Structure, Univ. of Gottingen, Germany (1993)
  8. Johnson, C. K. and Burnett, M. N., 'ORTEP-III', Ver 1.02, Univ. of Glasgow, Scotland (1997)