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5-(4-Fluoro­phen­yl)-2H-pyrazol-1-ium 2,2,2-tri­fluoro­acetate

The title salt, C(9)H(8)FN(2) (+)·C(2)F(3)O(2) (−), crystallizes with two independent cations (A and B) and two independent anions (C and D) in the asymmetric unit. In the cations, the dihedral angles between the benzene and pyrazolium rings are 23.7 (3)° in cation A and 1.8 (8)° in cation B. In the...

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Autores principales: Yamuna, Thammarse S., Jasinski, Jerry P., Kaur, Manpreet, Anderson, Brian J., Yathirajan, H. S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998555/
https://www.ncbi.nlm.nih.gov/pubmed/24826138
http://dx.doi.org/10.1107/S1600536814005200
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author Yamuna, Thammarse S.
Jasinski, Jerry P.
Kaur, Manpreet
Anderson, Brian J.
Yathirajan, H. S.
author_facet Yamuna, Thammarse S.
Jasinski, Jerry P.
Kaur, Manpreet
Anderson, Brian J.
Yathirajan, H. S.
author_sort Yamuna, Thammarse S.
collection PubMed
description The title salt, C(9)H(8)FN(2) (+)·C(2)F(3)O(2) (−), crystallizes with two independent cations (A and B) and two independent anions (C and D) in the asymmetric unit. In the cations, the dihedral angles between the benzene and pyrazolium rings are 23.7 (3)° in cation A and 1.8 (8)° in cation B. In the crystal, each anion links to the two cations via N—H⋯O hydrogen bonds, forming a U-shaped unit with an R (4) (4)(14) ring motif. These U-shaped units stack along the a axis and are linked via C—H⋯O and C—H⋯F hydrogen bonds, forming slabs lying parallel to (100). Within the slabs there are π–π inter­actions between the pyrazolium rings [inter-centroid distance = 3.6326 (15) Å] and between the benzene rings [inter-centroid distance = 3.7244 (16) Å]. In the anions, the F atoms of the tri­fluoro­methyl groups are disordered over two sets of sites, with refined occupancy ratios of 0.58 (3):0.42, 0.540 (14):0.46 (14), and 0.55 (2):0.45 (2) for anion C, and 0.73 (5):0.27 (5), 0.63 (5):0.37 (5), and 0.57 (8):0.43 (8) for anion D.
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spelling pubmed-39985552014-05-13 5-(4-Fluoro­phen­yl)-2H-pyrazol-1-ium 2,2,2-tri­fluoro­acetate Yamuna, Thammarse S. Jasinski, Jerry P. Kaur, Manpreet Anderson, Brian J. Yathirajan, H. S. Acta Crystallogr Sect E Struct Rep Online Organic Papers The title salt, C(9)H(8)FN(2) (+)·C(2)F(3)O(2) (−), crystallizes with two independent cations (A and B) and two independent anions (C and D) in the asymmetric unit. In the cations, the dihedral angles between the benzene and pyrazolium rings are 23.7 (3)° in cation A and 1.8 (8)° in cation B. In the crystal, each anion links to the two cations via N—H⋯O hydrogen bonds, forming a U-shaped unit with an R (4) (4)(14) ring motif. These U-shaped units stack along the a axis and are linked via C—H⋯O and C—H⋯F hydrogen bonds, forming slabs lying parallel to (100). Within the slabs there are π–π inter­actions between the pyrazolium rings [inter-centroid distance = 3.6326 (15) Å] and between the benzene rings [inter-centroid distance = 3.7244 (16) Å]. In the anions, the F atoms of the tri­fluoro­methyl groups are disordered over two sets of sites, with refined occupancy ratios of 0.58 (3):0.42, 0.540 (14):0.46 (14), and 0.55 (2):0.45 (2) for anion C, and 0.73 (5):0.27 (5), 0.63 (5):0.37 (5), and 0.57 (8):0.43 (8) for anion D. International Union of Crystallography 2014-03-15 /pmc/articles/PMC3998555/ /pubmed/24826138 http://dx.doi.org/10.1107/S1600536814005200 Text en © Yamuna et al. 2014 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Yamuna, Thammarse S.
Jasinski, Jerry P.
Kaur, Manpreet
Anderson, Brian J.
Yathirajan, H. S.
5-(4-Fluoro­phen­yl)-2H-pyrazol-1-ium 2,2,2-tri­fluoro­acetate
title 5-(4-Fluoro­phen­yl)-2H-pyrazol-1-ium 2,2,2-tri­fluoro­acetate
title_full 5-(4-Fluoro­phen­yl)-2H-pyrazol-1-ium 2,2,2-tri­fluoro­acetate
title_fullStr 5-(4-Fluoro­phen­yl)-2H-pyrazol-1-ium 2,2,2-tri­fluoro­acetate
title_full_unstemmed 5-(4-Fluoro­phen­yl)-2H-pyrazol-1-ium 2,2,2-tri­fluoro­acetate
title_short 5-(4-Fluoro­phen­yl)-2H-pyrazol-1-ium 2,2,2-tri­fluoro­acetate
title_sort 5-(4-fluoro­phen­yl)-2h-pyrazol-1-ium 2,2,2-tri­fluoro­acetate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998555/
https://www.ncbi.nlm.nih.gov/pubmed/24826138
http://dx.doi.org/10.1107/S1600536814005200
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