Morpholinothiosemicarbazide의 結晶 및 分子構造

The Crytal and Molecular Structure of Morpholinothiosemicarbazide

  • Chung Hoe Koo (Department of Chemsitry, College of Lieral Arts and Scineces, Seoul National University) ;
  • Hoon Sup Kim (Department of Chemsitry, College of Lieral Arts and Scineces, Seoul National University) ;
  • Hyun So Shin (Department of Ploymer Science, College of Engineering,Dongguk University) ;
  • Yungja Lee (Department of Chemistry, College of Liberal Arts and Sciences,Ewha Womans University)
  • 발행 : 1973.04.30

초록

몰포리노치오세미카바자이드의 결정 구조가 X-선 해석에 의하여 결정되었다. 세포 상수는 a=4.19(2), b=6.56(2), c=26.67(4)$A^{\circ}$ 이고, 단위 세포는 4분자를 포함하며, 공간 군은 $P2_12_12_1$이다. 원자좌표치는 최소자승법으로 정밀화하였으며 R값은 651개의 관측 반사를 써서 계산한 결과 0.07이다. 아미노 질소 원자는 a-축에 평행한 2회의 나선 축에 의하여 옮겨지는 다른 분자의 황원자와 3.48 및 3.49$A^{\circ}$의 수소결합을 하고 있으며 아미노 질소 원자는 a-축에 평행한 2회의 나선 축에 의하여 옮겨지는 다른 분자의 아미노 질소 원자와 3.04${\AA}$의 수소결합을 하고 있다. 이들 3개의 수소결합은 분자들을 2회의 나선축 부근에 배열하게 한다. 수소결합 이외로 분자들을 연결하는 힘은 van der waals의 힘이다.

The crystal structure of morpholinothiosemicarbazide has been determined by single crystal X-ray analysis. The lattice constants are a = 4.19(2), b = 6.56(2) and c = 26.67(4)${\AA}$. The unit cell contains 4 molecules and the space group is$P2_12_12_1$. The atomic parameters have been refined by least-squares method to a final R value of 0.07, based on the 651 observed reflexions. The amino nitrogen atom forms hydrogen bonds to the sulfur atoms of the other molecules related by the two-fold screw axis parallel to the a-axis, the distances of the hydrogen bonds being 3.48 and 3.49${\AA}$. On the other hand, the imino nitrogen atom forms a hydrogen bond to the amino nitrogen atom of the other molecule related by the two-fold screw axis parallel to the a-axis, the distance of the hydrogen bond being 3.04${\AA}$. These three hydrogen bonds arrange the molecules around the two-fold screw axis. Apart from the hydrogen bonding system the structure is held together by van der Waals forces.

키워드

참고문헌

  1. Acta Cryst. v.7 D.C.Phillips
  2. IBM 1130 Data Reduction Program, Technical Report R. Shiono
  3. Nature, Lond. v.150 A.J.C.Wilson
  4. IBM 1130 Least Squares Program, Technical Report R.Shiono
  5. Computing Methods and the Phase Problem in X-ray Crystal Structure Analysis D.W.J. Cruickshank;R. Pepinsky(ed.);Robertson(ed.);J.C. Speakman(ed.)
  6. International Tables for X-ray Crystallography v.III Kynoch Press
  7. Acta Cryst. v.8 P.J.Wheatley
  8. Acta Cryst. v.B25 G. Valle;V. Busetti;M.Mammi;G. Carazzolo
  9. Quart. Rev. v.10 S.C.Abrahams
  10. Acta Cryst. v.19 I.L.Karle;J.Karle
  11. Acta Cryst. v.B26 G.Valle;G. Cojazzi;V. Busetti;M.Mammi
  12. Acta Cryst. v.22 I.L.Karle;J.A.Estlin;K.Britts
  13. Acta Cryst. v.B25 E.Sletten;J.Sletten;L.H. Jensen
  14. Acta Cryst. v.12 G.A.Jeffrey;R.Shiono
  15. J. Amer. Chem. Soc. v.89 E.Sheffner;H.G.Mautner
  16. J. Chem. Soc. M.R.Truter
  17. Acta Cryst. v.B25 P.Domiano;G.T. Gasparri;M.Nardelli;P. Sgarabotto
  18. Acta Cryst. v.13 Luigi Cavalca;Mario Nardelli;Germano Branchi
  19. Acta Cryst. v.11 M.E.Senko;D.H.Templeton