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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 21, Number 5
JKCSEZ 21(5)
October 20, 1977 

The Crystal Structure of Thiourea of Derivatives(I)

Thiourea Deirvatives의 결정과 분자구조 (제1보)
Young Ja Park, Chung Sun Suh, Chung Hoe Koo

박영자, 서정선, 구정회
Thiourea derivative인 N-(α-dimethyl β-hydroxy)ethyl N'-cyclohexyl thiourea, CllH22N2OS)의 결정 및 분자구조를 X-선 회절법으로 해명하였다. 이 화합물의 결정은 공간군 Pbca에 속하는 orthorhombic 형으로 a = 10.33(3), b = 11.82(3), c = 22.57(4)Å 이고 Z = 8이다. Weissenberg 사진촬영으로 얻은 회절반점의 총수는 1414개이며 중원자법을 이용하여 구조해명을 한 후 최소자승법으로 정밀화하였으며 최종 R값은 0.13이다. Cyclohexane ring은 normal chair conformation을, thiourea 부분은 평면을 이루고 있다. 일차 알코올의 hydroxyl group은 N(2)원자와 분자내 수소결합을 이뤄서 전체분자를 안정화시키고 있다. 분자들은 결정내에서 수소결합과 van der Waals힘으로 서로 결합되어 있다. 분자내 수소결합 N(2)-H…O는 강한 수소결합으로 N…O 길이는 2.71Å이고, 분자간 수소결합 O-H…S의 O…S 길이는 3.02Å으로 b축에 나란하다.

The crystal structure of N-(α-dimethyl β-hydroxy)ethyl N'-cyclohexyl thiourea, CllH22N2OS, has been determined by X-ray diffraction method. The compound crystallizes in the orthorhombic space group Pbca with a = 10.33(3), b = 11.82(3), c = 22.57(4)Å and Z = 8. A total of 1414 observed reflections collected by the Weissenberg photographs and was solved by heavy atom method and refined by block diagonal least-squares methods to the R value of 0.13. The cyclohexane ring has a normal chair conformation and the thiourea unit is planar. The primary alcoholic group O-H bonded to C(l) makes an intramolecular hydrogen bond with N(2), which leads to stablize the molecule. There are two independent hydrogen bonds in the structure. One of them is of the type N-H…O intramolecular hydrogen bond with the length 2.71Å, another is of the type O-H…S intermolecular hydrogen bond with the length 3.21Å parallel to the b axis. Apart from the hydrogen bonding system the molecules are held together by van der Waals forces in the crystal.

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