Crystal and molecular structure of crenatine carbonate

Holt, Elizabeth M. ; Joshi, Balawant S. ; Gawad, Dilip H. ; William Pelletier, S. (1990) Crystal and molecular structure of crenatine carbonate Journal of Chemical Crystallography, 20 (3). pp. 261-264. ISSN 1074-1542

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The crystal and molecular structure of 1-ethyl-4-methoxy-9H-pyrido[3,4b]indole (crenatine) carbonate C14H14N2O·H2CO3, (MS, m/z 226)Mr 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)Å3,Z=8, Dcalc = 1.375 g cm−3, λ(Mo Kα) = 0.71069Å, μ(Mo Kα) = 0.94 cm−1, F(000) = 1216,R/Rw = 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.

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ID Code:86879
Deposited On:13 Mar 2012 14:57
Last Modified:13 Mar 2012 14:57

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