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Structure of antitumor agents 2-acetylpyridinethiosemicarbazone hemihydrate and 2-acetylpyridinethiosemicarbazone hydrochloride

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Abstract

The structures of two antitumor agents, 2-acetylpyridinethiosemicarbazone hemihydrate (1), C18H11N4O0.5S, colorless,M r 203.3, monoclinic,P21 lc,a=16.713(3),b=9.460(2),c=12.642(2) Å, β=97.60(1)°,V=1981.2(6) Å3,Z=8,R=0.054,R w =0.085 and 2-acetylpyridinethiosemicarbazone hydrochloride (2), C18H12N4SCl, yellow,M r =230.7, monoclinic,P21 ln,a=7.676(2),b=7.889(1),c=17.452(4), Å, β=100.96(2)°,V=1037.5(4) Å3 Z=4,R=0.041,R w =0.076, have been determined. Both compounds exhibit an E configuration(S atomtrans to the N atom of the hydrazine group). Three hydrogen bonds link the two crystallographically independent molecules in a pairwise fashion in the hemihydrate. An intramolecular N−H...Cl bond lends extra conformational stability to the hydrochloride salt.

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Authors and Affiliations

  1. Department of Chemistry, University of Pune, 411 007, Pune, India

    Avinash Kumbhar, Pramila Sonawane & Subhash Padhye

  2. Department of Chemistry, Illinois State University, 61761, Normal, Illinois

    Douglas X. West

  3. Department of Chemistry, Howard University, 20059, Washington, DC

    Ray J. Butcher

Authors
  1. Avinash Kumbhar
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  2. Pramila Sonawane
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  3. Subhash Padhye
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  4. Douglas X. West
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  5. Ray J. Butcher
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Kumbhar, A., Sonawane, P., Padhye, S. et al. Structure of antitumor agents 2-acetylpyridinethiosemicarbazone hemihydrate and 2-acetylpyridinethiosemicarbazone hydrochloride. J Chem Crystallogr 27, 533–539 (1997). https://doi.org/10.1007/BF02576444

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  • DOI: https://doi.org/10.1007/BF02576444

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