Korean Journal of Crystallography (한국결정학회지)

Korean Crystallographic Association (한국결정학회)
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Molecular and Crystal Structure of' Metalaxyl, $C_{15}H_{21}NO_4$

Metalaxyl, $C_{15}H_{21}NO_4$의 분자 및 결정구조

  • 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)
  • Published : 2002.12.01
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Abstract

The molecular and crystal structure of metalaxyl C/sub15/H/sub21/NO₄, was determined by single crystal x-ray diffraction study. Crystallographic data for, title compound P2₁/c, a=7.849(4) Å, b=13.081(5) Å, c=15.100(3) Å, β=101.8(2)°, V= 1517.6(3) ų, Z=4. The molecular. Structure model was solved by direct method and refined by full-matrix least- squares. The final reliable factor, R, is 0.067 for 1694 independent reflections (F/sub o//sup 2/>4σ(F/sub o//sup 2/)). The molecular structure of title compound shows an intramolecular hydrogen bond: Cl2-Hl2A…O1.

X-선 회절법을 이용하여 metalaxy1, C/sub15/H/sub21/NO₄의 분자 및 결정 구조를 규명하였다. 화합물의 결정학 자료 : 단사정계 공간군 P2₁/c, a=7.849(4) Å, b=13.081(5) Å, c= 15.100(3) Å, β=101.8(2)°, V=1517.6(3) Å₃, Z=4. 분자 구조는 직접법으로 풀었고 완전최소자승법으로 정밀화하여 1694(F/sub 0//sup 2/>4σ(F/sub 0//sup 2/))인 독립회절반전에 대하여 최종 신뢰도 값 R= 0.067을 얻었다. 구조 해석 결과, Cl2-Hl2A…O1의 분자 내 수소 결합을 이루고 있었다.

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References

  1. A. Hubele, C. A. 84, 30, 713m (1976)
  2. Buchel, K. H., 'Chemistry of Pesticide', John Willey and Sons Press, New York, 299-300 (1983)
  3. Enraf-Nonius, CAD4 software, version 5.0, Enraf Nonius, Delft, The Netherlands (1989)
  4. Hall, S. R., Flack, H. D. and Stewart, J. M., Xtal 3.2, Reference Manual. Univs of Western Australia, Australia and Maryland, USA (1992)
  5. Sheldrick, G. M., SHELXS-86. Program for the Solution of Crystal Structures from diffraction Data, Univ. of G ttingen, Germany (1986)
  6. Sheldrick, G. M., SHELXL-93. Program for the Refinement of Crystal Structure, Univ. of Gottingen, Germany (1993)
  7. Johnson, C. K. and Burnett, M. N., 'ORTEP-III', Ver 1.02, Univ. of Glasgow, Scotland (1997)