Molecular Structure of 4-(3,5-Dimethylpyrazol-1-yl)benzoic Acid Trifluoroacetate

  1. Foces-Foces, C. 1
  2. Cativiela, C. 2
  3. Zurbano, M.M. 2
  4. Sobrados, I. 4
  5. Jagerovic, N. 3
  6. Elguero, J. 3
  1. 1 Instituto de Química Física Rocasolano
    info

    Instituto de Química Física Rocasolano

    Madrid, España

    ROR https://ror.org/03xk60j79

  2. 2 Instituto de Nanociencia y Materiales de Aragón
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    Instituto de Nanociencia y Materiales de Aragón

    Zaragoza, España

    ROR https://ror.org/031n2c920

  3. 3 Instituto de Química Médica
    info

    Instituto de Química Médica

    Madrid, España

    ROR https://ror.org/02vznxv75

  4. 4 Instituto de Ciencia de Materiales de Madrid
    info

    Instituto de Ciencia de Materiales de Madrid

    Madrid, España

    ROR https://ror.org/02qqy8j09

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Revista:
Journal of Chemical Crystallography

ISSN: 1074-1542

Año de publicación: 1996

Volumen: 26

Número: 8

Páginas: 579-584

Tipo: Artículo

SCOPUS: 2-s2.0-0030514818 GOOGLE SCHOLAR

Otras publicaciones en: Journal of Chemical Crystallography

Resumen

The crystal and molecular structure of the title compound has been determined by X-ray analysis. 4-(3,5-Dimethylpyrazol-1-yl)benzoic acid trifluoroacetate crystallizes in the 12/a space group with a = 20.6584(13), b = 9.9068(3), c = 14.9467(6) Å, β = 106.195(4), V = 2937.6(2) Å3, Dc= 1.494 g/cm3 and Z = 8. The ions pack in chains parallel to the a axis through O-H ⋯ O and N-H ⋯ O hydrogen bond interactions. Solid-state 13C CPMAS-NMR spectroscopy has been used to compare the structure of the trifluoracetate with that of the neutral molecule [4-(3,5-dimethylpyrazol-1-yl)benzoic acid].