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CRYSTAL STRUCTURE AND PACKING FEATURES OF 3-(5-METHYL-1H-PYRAZOL-3-YL)-2H-CHROMEN-2-ONE AND 3-(3-METHYL-1H-PYRAZOL-3-YL)-2H-CHROMEN-2-ONE

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Abstract

By means of single crystal X-ray diffraction and DFT calculations the structural features of 3-(5-methyl-1H-pyrazol-3-yl)-2H-chromen-2-one and 3-(3-methyl-1H-pyrazol-3-yl)-2H-chromen-2-one obtained by condensing substituted 3-acetoacetyl-2Н-chromen-2-ones with semicarbazides are revealed. The possibility of the existence of the compound in different tautomeric and rotameric forms in the crystal is shown.

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Funding

The work was supported by RFBR (grant No. 20-03-00446).

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Authors and Affiliations

  1. Chernyshevsky Saratov National Research State University, Saratov, Russia

    A. Yu. Kostritskiy, V. S. Grinev & O. V. Fedotova

  2. Perm’ State National Research University, Perm’, Russia

    M. V. Dmitriev

  3. Institute of Biochemistry and Physiology of Plants and Microorganisms, Russian Academy of Sciences, Saratov, Russia

    V. S. Grinev

Authors
  1. A. Yu. Kostritskiy
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  2. M. V. Dmitriev
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  3. V. S. Grinev
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  4. O. V. Fedotova
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Correspondence to A. Yu. Kostritskiy.

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Russian Text © The Author(s), 2021, published in Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 3, pp. 471-480.https://doi.org/10.26902/JSC_id69913

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Kostritskiy, A.Y., Dmitriev, M.V., Grinev, V.S. et al. CRYSTAL STRUCTURE AND PACKING FEATURES OF 3-(5-METHYL-1H-PYRAZOL-3-YL)-2H-CHROMEN-2-ONE AND 3-(3-METHYL-1H-PYRAZOL-3-YL)-2H-CHROMEN-2-ONE. J Struct Chem 62, 443–451 (2021). https://doi.org/10.1134/S0022476621030112

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