Z. Karczmarzyk, J. Karolak‐Wojciechowska, M. Pawłowski
Dec 15, 1995
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Journal
Acta Crystallographica Section C-crystal Structure Communications
Abstract
The molecules of the title compound, 8-benzylamino3,7 - dihydro - 7 - { 2 - hydroxy - 3 - [ 4- ( 2-hydroxyethyl ) - 1 piperazinyl ] propyl } - 1,3-dimethyl- 1H-purine- 2,6-dione, C23H33N704, have a typical geometry: the fused rings of the purine system are planar and are inclined with respect to each other at an angle of 0.6 (1)°. The aminohydroxyalkyl group in the 7 position of the theophylline has a gauche-trans-gauche-gauche conformation, while the benzylamine group in the 8 position has a trans-gauche-trans conformation. The piperazine ring adopts a chair conformation with puckering parameters Q = 0.592 (3),~ and 0 = 178.0 (3) ° [Cremer & Pople (1975). J. Am. Chem. Soc. 97, 1354-1358]. The amino group of the 8-benzylamine substituent is conjugated with the n-electron system of the imidazole ring [N8C8 = 1.343 (3),~,] and the sum of the valence angles around C8 is 359.8 °. Molecules are joined by a network of hydrogen bonds: N8...O2(-1 + x, y, z) 2.824 (4), O11...020(x,y, 1 + z) 2.781 (4) and 020...N16 (1-x,-y,-1-z) 2.852(3)A.