The Crystal and Molecular Structure of N-Acetyl-L-cysteine

N-Acetyl-L-cysteine의 결정 및 분자구조

  • Young Ja Lee (Department of Chemistry, College of Liberal Arts and Sciences, Ewha Wamans University) ;
  • Il-Hwan Suh (Korea Atomic Energy Research Institute)
  • 이영자 (이화여자대학교 문리과대학 화학과) ;
  • 서일환 (한국원자력연구소)
  • Published : 1980.06.30

Abstract

The crystal structure of N-acetyl-L-cysteine, $C_5H_9NO_3S,$ has been determined from three dimensional photographic intensity data $(CuK{\alpha}$ radiation) by single crystal X-ray diffraction analysis. There is one formula unit in the triclinic unit cell with a = 7.04(3), b = 5.14(2), c = 8.25(3) ${\AA}$, ${\alpha}$ = 106(2), ${\beta}$ = 51(1), ${\gamma}$ = 124(2)$^{\circ}$ and space group P$_1$, The structure was solved by the direct method and refined by the full matrix least-squares method. The final R value is 12.3% for 629 observed reflections. The C-carboxyl group and the N-acetyl group are very neary planar. The molecule appears to form with neighboring molecules a hydrogen bond, $O-H{\cdot}{\cdot}{\cdot}O(3)$ of length 2.59${\AA}$.

N-Acetyl-L-cysteine, $C_5H_9NO_3S,$의 결정 및 분자구조를 X-선 회절법으로 연구하였다. 이 화합물의 결정은 삼사비등축정계에 속하며 공간군은 $P_1$이다. 단위세포상수는 a = 7.04(3), b = 5.14(2), c = 8.25(3)${\AA}$, ${\alpha}$ = 106(2), ${\beta}$ = 51(1), ${\gamma}$ = 124(2)$^{\circ}$이고, 단위세포는 분자 한개만을 포함하고 있다. Weissenberg 사진촬영으로 얻은 회절반점의 총수는 629개이며 direct method를 적용하여 구조해명을 한 후 full matrix least-squares method로 정밀화하였으며 최종 R값은 0.12이다. C-카르복실기 및 N-아세틸기의 원자들은 각각 평면을 이루고 있다. 카르복실기의 산소원자 O(1)은 이웃분자의 아세틸기의 산소원자 O(3)와 $O-H{\cdot}{\cdot}{\cdot}O$ 수소결합을 하며 그 길이는 2.59${\AA}$이다.

Keywords

References

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