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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 25, Number 6
JKCSEZ 25(6)
December 20, 1981 

The Crystal and Molecular Structure of P-Aminobenzaldehyde Cyclohexylthiosemicarbazone

P-Aminobenzaldehyde Cyclohexylthiosemicarbazone의 결정 및 분자구조
Chung Hoe Koo, Chong Hee Kim, Young Ja Park

구정회, 김종희, 박영자
P-Aminobenzaldehyde cyclohexylthiosemicarbazone의 결정 및 분자구조를 Computer controlled four circle diffractometer에 의한 X-선 회절방법으로 해명하였다. 결정은 공간군 C2/c의 단사형계에 속하며 단위세포 상수는 a = 12.488(2), b = 12.276(4), c = 19.997(6)Å, β = 103.55(3)°이고 z = 8이다. 구조는 중원자법과 Fourier 방법으로 규명하였으며 full-matrix 최소자승법으로 정밀화하였다. 최종 R값은 2712개의 회절반점에 대하여 0.058이었다. 분자는 N(2)-N(3)결합에대하여 C(8)-S는 trans, C(8)-N(1)은 cis형으로 놓여 있으며 N(1)과 N(3) 원자들이 분자내 수소결합을 만들고 있다. 의자모양의 cyclohexane 고리는 benzene 고리와 40.7˚의 면각을 이루고 있다. 결정내의 분자들은 수소 결합들로 모여져 있는데 N(2)-H…S 수소결합이 분자들을 이합체 꼴을 만들며 이들 분자들을 N-H…N 수소결합들이 이어주고 있다.

The crystal and molecular structure of P-aminobenzaldehyde cyclohexylthiosemicarbazone, C14H20N4S, has been determined from 2712 integrated intensities measured on a computer controlled four circle diffractometer with monochromated CuKα, X-ray radiation. The crystals are monoclinic, space group C2/c with eight molecules in a unit cell of dimensions, a = 12.488(2), b = 12.276(4), c = 19.997(6)Å and β = 103.55(3)°. The structure was solved by Patterson and Fourier method and refined by a full-matrix least squares method to a final R value of 0.058 for all reflections. The C(8)-S bond is trans to N(2)-N(3) and C(8)-N(1) is cis to N(2)-N(3) bond. The cyclohexane ring has chair conformation and makes an angle of 40.7° with the benzene ring. The molecules are linked by N(2)H…S hydrogen bonds into dimer-like units which are held together by N-H…N hydrogen bonds. Sulfur accepts second rather weak hydrogen bond from N(4). An intramolecular hydrogen bond exists between N(1) and N(3) atoms.

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