Structure of (R)-(-)-7-[2-(1-hydroxy-2-butylamino)ethyl]theophylline hydrochloride.
C13H22N5O3+.Cl-, Mr = 331.803, monoclinic, C2, a = 21.821 (3), b = 11.810 (2), c = 6.978 (2) A, beta = 100.7 (3) degrees, V = 1767.01 A3, Z = 4, Dm = 1.25, D chi = 1.23 Mg m-3, lambda(Cu K alpha) = 1.54178 A, mu = 2.051 mm-1, F(000) = 704, T = 293 K, R = 0.065 for 1512 unique observed reflections. The compound is a potential antiarrhythmic and the molecule has the typical synclinal conformation for the -NH-CH-CH2-OH fragment of the side chain [tau CC = 56.5 (8) degrees] exhibited by these compounds. The Cl anion is hydrogen bonded to the N atom of 2-aminobutanal: N...Cl = 3.075 (1) A; N-H...Cl = 169.6 (5) degrees.
Ciechanowicz-Rutkowska
M
M
Regional Laboratory of Physicochemical Analysis and Structural Research, Jagiellonian University, Kraków, Poland.
Konitz
A
A
D003461:Crystallography; D008968:Molecular Conformation; D013806:Theophylline / Q000031:analogs & derivatives*
C062980:7-(2-(1-hydroxy-2-butylamino)ethyl)theophylline; D013806:Theophylline