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Crystal structure and IR and electronic spectra of 3-o-tolyl-5,5-dimethyl-5,6-dihydro-1,2,4-triazolo[3,4-a]isoquinoline hemihydrate

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Abstract

The crystal and molecular structures of 3-o-tolyl-5,5-dimethyl-5,6-dihydro-1,2,4-triazolo[3,4-a]isoquinoline hemihydrate L · 0.5H2O are determined. The crystal is built of the 2L · H2O dimers, which are formed by the O-H⋯N hydrogen bonds between the water molecule and the nitrogen atoms in the 1-position of the L molecules. IR and electronic spectra of the compound are studied. Model quantum-chemical calculations are performed.

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Authors and Affiliations

  1. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow, 117907, Russia

    V. I. Sokol & V. S. Sergienko

  2. Russian University of People’s Friendship, ul. Miklukho-Maklaya 6, Moscow, 117198, Russia

    V. V. Davydov, M. A. Ryabov & N. Yu. Merkur’eva

  3. Institute of Technical Chemistry, Ural Division, Russian Academy of Sciences, ul. Lenina 13, Perm, 614600, Russia

    Yu. V. Shklyaev & V. A. Glushkov

Authors
  1. V. I. Sokol
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  2. V. V. Davydov
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  3. M. A. Ryabov
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  4. N. Yu. Merkur’eva
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  5. Yu. V. Shklyaev
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  6. V. A. Glushkov
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  7. V. S. Sergienko
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__________

Translated from Kristallografiya, Vol. 46, No. 1, 2001, pp. 67–71.

Original Russian Text Copyright © 2001 by Sokol, Davydov, Ryabov, Merkur’eva, Shklyaev, Glushkov, Sergienko.

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Sokol, V.I., Davydov, V.V., Ryabov, M.A. et al. Crystal structure and IR and electronic spectra of 3-o-tolyl-5,5-dimethyl-5,6-dihydro-1,2,4-triazolo[3,4-a]isoquinoline hemihydrate. Crystallogr. Rep. 46, 60–64 (2001). https://doi.org/10.1134/1.1343128

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  • DOI: https://doi.org/10.1134/1.1343128

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