The Crystal and Molecular Structure of Acetone 4-Benzylthiosemicarbazone

Acetone 4-Benzylthiosemicarbazone의 결정 및 분자구조

  • Park Young Ja (Department of Chemistry, College of Sciences, Sook Myung Women's University) ;
  • Ahn Choong Tai (Department of Chemistry, College of Liberal Arts and Sciences, Hankuk University of Foreign Studies)
  • 박영자 (숙명여자대학교 이과대학 화학과) ;
  • 안중태 (한국외국어대학교 문리과학대학 화학과)
  • Published : 1985.04.20


The crystal and molecular structure of acetone 4-benzylthiosemicarbazone, $C_{11}H_{15}N_3S$, has been determined by the single crystal X-ray diffraction methods. The crystals are monoclinic, space group $P2_1/c$ with unit cell dimensions, a = 10.249(7), b = 11.403(9), c = 10.149(7)TEX>${\AA}$, ${\beta}$ = 90.9$(1)^0$ and z = 4. The intensities were collected on an automatic four-circle diffractometer with graphite-monochromated Mo-$K_{\alpha}$ radiation. The structure was solved by direct methods and refined by full matrix least-squares methods. The final R was 0.045 for 1554 observed reflections. S-C(8)-N(2)-N(3)-C(9)-C(10) atoms make a zigzag planar chain. There are no unusual bond lengths and angles. There are two independent hydrogen bonds in the crystal structure. One is N-H${\cdots}$S intermolecular hydrogen bond with the length of 3.555${\AA}$ and makes dimer-like units. The other is N-H${\cdots}$N intramolecular hydrogen bond with the length of 2.568${\AA}$. The structure was compared with those of other thiosemicarbazone derivatives.



  1. Acta Cryst. v.B30 G.J. Palenik;D.F. Rendle;W.S. Carter
  2. Acta Cryst. v.B25 E.J. Gabe;M.R. Taylor;J.P. Glusker;J.A. Minkin;A.L. Patterson
  3. J. Korean Chem. Soc. v.25 C.H. Koo;C.H. Kim;Y.J. Park
  4. Ph. D. Dissertation, Seoul National University Hyun So Shin
  5. Acta Cryst. v.B26 R. Restivo;G.J. Palenik
  6. Acta Cryst. v.B34 J.N. Brown;K.C. Agrawal
  7. Acta Cryst. v.B34 J.N. Brown;K.C. Agrawal
  8. Acta Cryst. v.B33 J.N. Brown;K.C. Agrawal
  9. Acta Cryst. v.C40 R. Kuroda;S. Neidle;D.E.V. Wilman
  10. M.S. thesis, Seoul National University C.H. Chang
  11. J. Korean Chem. Soc. v.20 Y.J.Lee
  12. M.S. thesis, Sook Myung Women's University Y.S. Lee
  13. MULTAN A system of computer programs for the automatic solution for X-ray diffraction data P. Main;L. Lessinger;M.M. Woofson;G. Germain;J-P. Declercq
  14. SHELX 76 Program for crystal structure determination G.M. Sheldrick
  15. ORTEP, Report ORNL-3794 C.K. Johnson