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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 22, Number 2
JKCSEZ 22(2)
April 20, 1978 

The Crystal and Molecular Structure of Theophylline Hydrochloride

Theophylline 염산염의 결정 및 분자구조
Chung Hoe Koo, Hyun So Shin, Sun Suk Oh

구정회, 신현소, 오선석
Theophylline 염산염의 결정 및 분자 구조를 3차원적인 X-선 회절 data로부터 Patterson법에 의하여 결정하였고, Block-diagonal least square와 Fourier법으로서 좌표를 정밀화하였다. 이화합물은 a = 14.01, b = 11.49, c = 6.77Å의 단위격자를 가지는 사방정계에 속하는 결정이며 공간군은 Pna21 이다. 743개의 관측된 data에 대한 최종 R값은 12.2%이다. Theophylline 분자내 원자간 거리는 유사화합물에서 얻은 값과 거의 일치한다. 이들 원자는 동일평면을 이루고 있으며 HCl의 질소원자는 theophylline의 N(1) 원자와 3.06Å 거리의 Cl…N(1), 수소결합을 이루고 있다. 모든 분자는 대략 (001)과 (002)면상에 배열되어 있고 각분자간은 van derWaals force에 의해 삼차원적 구조를 이루고 있다.

The crystal and molecular structure of theophylline hydrochloride has been determined from X-ray data by Patterson techniques. The structure has been refined by block-diagonal least-squares and Fourier synthesis on three dimensional data. The unit cell is orthorhombic, space group Pna21, with a = 14.01, b = 11.49, c = 6.77Å, and contains four molecules. The final R value based on 743 observed reflexions is 12.2%. The intramolecular distances are similar to those in other compounds containing a purine or pyrimidine group. The molecules are nearly planar and are stacked in layers parallel to the (001)plane. The chlorine atom is coordinated to N(1) atom at a distance of 3.06Å. The structure is stabilized mainly by van der Waals interactions; however, a short N…Cl contact of length 3.06Å, which is slightly less than the expected van der Waals separation, suggest that weak charge transfer interaction may be present. The relationship between this structure and the known structures of theophylline monohydrate and caffeine monohydrate are discussed.

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