Crystal and molecular structure of 7-chloropropyl-8-aminotheophylline semibenzene solvate

• Autorzy: Karczmarzyk Z. , Pawłowski M.
• Języki publikacji: EN

Abstrakty

EN

The title compound, 8-amino-7-chloropropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione semibenzene solvate, C10H14N5O2Clx1/2C6H6, crystallizes in the triclinic system, space group P1, with cell contants a=8.291(7), b=9.224(6), c=11.098(3)A, alpha=72.31(4), beta=78.39(4) and gamma-63.95(7) degree. Asymmetric unit of the unit cell contains a molecule of 7-chloropropyl-8-aminotheophylline and a half of the benzene molecule; the centre of the benzene ring lies in the center of symmetry. The fused rings of the purine system are planar and are inclined with respect to each other at an angle 0.8(1) degree. The chloroalkyl group in the 7 position of the theophylline has a gauche- gauche-trans conformation. The crystal structure is stabilized by a network of intermolecular hydrogen bonds. Moreover, theophylline skeletons and benzene rings show significant stacking.

Słowa kluczowe

EN

theophylline derivative; hydrogen bonds; stacking; crystal and molecular structure

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 4
• Strony: 793--798
• Opis fizyczny: Bibliogr. 15 poz., tab.

Twórcy

autor

Karczmarzyk Z.

autor

Pawłowski M.

• Department of Chemistry Agricultural and Teachers University ul. 3 Maja 54 08-110 Siedlce Poland