The Crystal and Molecular Structure of Salicylaldehyde-4-morpholinothiosemicarbazone

Salicylaldehyde-4-morpholinothiosemicarbazone의 결정 및 분자구조

  • C. H. Koo (Department of Chemistrt, College of Natural Sciences, Seoul National University) ;
  • H. S. Kim (Department of Chemistrt, College of Natural Sciences, Seoul National University) ;
  • C. T. Ahn (Department of Chemistrt, College of Natural Sciences, Seoul National University)
  • 구정회 (서울대학교 자연과학대학 화학과) ;
  • 김훈섭 (서울대학교 자연과학대학 화학과) ;
  • 안중태 (서울대학교 자연과학대학 화학과)
  • Published : 19770230

Abstract

Crystals of salicylaldehyde-4-morpholinothiosemicarbazone, $C_{12}H_{15}O_2N_3S$, are orthorhombic with space group Pna21. Unit-cell dimensions are a = 11.85(5), b = 15.45(5) c = 7.18(3)${\AA}$ with z = 4. Three-dimensional intensity data were collected from the multiple-film equi-inclination Weissenberg photographs taken with $CuK{\alpha}$ radiation. The intensities were estimated visually. The structure was solved by Patterson and Fourier methods and refined by the block-diagonal least-squares methods until the final R value becomes 0.11 for the 1064 observed independent reflections. The morpholine ring has a chair form. The rest atoms of salicylaldehyde-4-morpholinothiosemicarbazone molecule excluding morpholine ring and sulfur atom approximately lie on a plane. The hydroxyl group of the salicylaldehyde and the nitrogen atom of the thiosemicarbazone form an intramolecular hydrogen bond, $O-H{\cdot}{\cdot}{\cdot}N$, of 2.67${\AA}$. The short intermolecular distances all appear to be normal van der Waals contacts.

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References

  1. J. Amer. Chem. Soc. v.91 M. Mathew;G. J. Palenik
  2. Nature v.150 A. J. C. Wilson
  3. Computing Methods and the Phsse Problem in X-ray Crystal Stucture Analysis D. W. J. Cruickshank
  4. International Tables for X-ray Crystallography v.III The International Union of Crystallography
  5. IBM 1130 Data Reduction and Least Squares Program, Technical Report R. Shiono
  6. J. Med. Chem. v.9 F. A. French;E. J. Blanz Jr.
  7. Y. S. Chough
  8. Acta Cryst. v.B30 G. J. Palenik;D. F. Rendle;W. S. Carter