Cargando…
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...
Autores principales: | , , , , |
---|---|
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 |
_version_ | 1782313386630971392 |
---|---|
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. |
format | Online Article Text |
id | pubmed-3998555 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT yamunathammarses 54fluorophenyl2hpyrazol1ium222trifluoroacetate AT jasinskijerryp 54fluorophenyl2hpyrazol1ium222trifluoroacetate AT kaurmanpreet 54fluorophenyl2hpyrazol1ium222trifluoroacetate AT andersonbrianj 54fluorophenyl2hpyrazol1ium222trifluoroacetate AT yathirajanhs 54fluorophenyl2hpyrazol1ium222trifluoroacetate |