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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 28, Number 4
JKCSEZ 28(4)
August 20, 1984 

The Crystal and Molecular Structure of Thiosinamine

Thiosinamine의 결정 및 분자구조
Hyun So Shin, Chung Hoe Koo, Soon Won Lee

신현소, 구정회, 이순원
Thiosinamine, H2NCSNHCH2CHCH2의 결정 및 분자구조를 X-선 회절법으로 규명하였다. 이 결정은 공간군 P21/a의 단사정계에 속하며 단위세포상수는 a = 9.819(3), b = 8.553(3), c = 9.170(2)Å, β = 127.3(1)°이고 z = 4이다. 814개의 회절 반점에 대한 강도 data는 Rigaku-Denki 자동 4축 회절기를 써서 얻었다. 구조는 직접법과 Fourier법으로 규명하였으며 좌표의 정밀화는 Full Matrix 최소 자승법에 의하여 행하였고 최종의 R값은 0.046이다. Thiourea moiety는 평면이며, 결합길이와 결합각은 thiourea unit를 포함하는 화합물에서 얻어진 값들과 잘 일치하고 있다. 분자들은 결정내에서 b축을 따라 두 종류의 N-H…S수소결합에 의하여 상호 결합하고 있다.

The crystal and molecular structure of thiosinamine, H2NCSNHCH2CHCH2, has been determined by X-ray diffraction method. The crystals are monoclinic, space group P21/a with four molecules in a unit cell of dimensions, a = 9.819(3), b = 8.553(3), c = 9.170(2)Å, β = 127.3(1)°, and z = 4. Intensity data for 814 reflections were collected with a Rigaku-Denki automatic four circle diffractometer. The structure was solved by direct and Fourier methods. Refinements were carried out by full matrix least-squares method to a final R value of 0.046. The thiourea unit is plannar, and the bond lengths and angles in that unit agree well with those in the compounds which contain a thiourea moiety. The molecules are linked together by the two patterns of N-H…S hydrogen bonds along the b-axis.

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