Crystal and molecular structure of crenatine carbonate

Abstract

The crystal and molecular structure of 1-ethyl-4-methoxy-9H-pyrido[3,4b]indole (crenatine) carbonate C₁₄H₁₄N₂O·H₂CO₃, (MS, m/z 226)M_r 288.3, a β-carboline alkaloid, has been determined from X-ray diffraction data. The compound crystallizes in the space group Pbca with cell parameters: a = 11.616(4), b = 18.450(8), c = 12.992(5)Å, V = 2784(2)ų,Z=8, D_calc = 1.375 g cm⁻³, λ(Mo Kα) = 0.71069Å, μ(Mo Kα) = 0.94 cm⁻¹, F(000) = 1216,R/R_w = 8.2/10.3% for 1099 reflections. The ring system of the-carboline nucleus is planar. The title compound shows a two center hydrogen bond between the indole N-H group and the oxygen atom of a carbonate group. The structure does not display hydrogen bonding between-carboline groups but rather a bonding network involving the carbonate group.