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Crystal and molecular structure of 4-fluoro-1H-pyrazole at 150 K
Only two 4-halo-1H-pyrazole crystal structures are known to date (chloro and bromo, the structure of 4-iodo-1H-pyrazole has not been reported yet). The triclinic structure of 4-fluoro-1H-pyrazole, C(3)H(3)FN(2) (P [Image: see text] ), reported here is not isomorphous with those of the chloro and bro...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10162087/ https://www.ncbi.nlm.nih.gov/pubmed/37151837 http://dx.doi.org/10.1107/S2056989023003055 |
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author | Ahmed, Basil M. Zeller, Matthias Mezei, Gellert |
author_facet | Ahmed, Basil M. Zeller, Matthias Mezei, Gellert |
author_sort | Ahmed, Basil M. |
collection | PubMed |
description | Only two 4-halo-1H-pyrazole crystal structures are known to date (chloro and bromo, the structure of 4-iodo-1H-pyrazole has not been reported yet). The triclinic structure of 4-fluoro-1H-pyrazole, C(3)H(3)FN(2) (P [Image: see text] ), reported here is not isomorphous with those of the chloro and bromo analogues (which are isomorphous, orthorhombic Pnma). To avoid sublimation during the measurement, diffraction data were collected at 150 K. Two crystallographically unique 4-fluoro-1H-pyrazole moieties linked by an N—H⋯N hydrogen bond are found in the asymmetric unit. Unlike the trimeric supramolecular motifs found in the structures of the chloro and bromo analogues, 4-fluoro-1H-pyrazole forms one-dimensional chains by intermolecular hydrogen bonding in the crystal. |
format | Online Article Text |
id | pubmed-10162087 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-101620872023-05-06 Crystal and molecular structure of 4-fluoro-1H-pyrazole at 150 K Ahmed, Basil M. Zeller, Matthias Mezei, Gellert Acta Crystallogr E Crystallogr Commun Research Communications Only two 4-halo-1H-pyrazole crystal structures are known to date (chloro and bromo, the structure of 4-iodo-1H-pyrazole has not been reported yet). The triclinic structure of 4-fluoro-1H-pyrazole, C(3)H(3)FN(2) (P [Image: see text] ), reported here is not isomorphous with those of the chloro and bromo analogues (which are isomorphous, orthorhombic Pnma). To avoid sublimation during the measurement, diffraction data were collected at 150 K. Two crystallographically unique 4-fluoro-1H-pyrazole moieties linked by an N—H⋯N hydrogen bond are found in the asymmetric unit. Unlike the trimeric supramolecular motifs found in the structures of the chloro and bromo analogues, 4-fluoro-1H-pyrazole forms one-dimensional chains by intermolecular hydrogen bonding in the crystal. International Union of Crystallography 2023-04-06 /pmc/articles/PMC10162087/ /pubmed/37151837 http://dx.doi.org/10.1107/S2056989023003055 Text en © Ahmed et al. 2023 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Communications Ahmed, Basil M. Zeller, Matthias Mezei, Gellert Crystal and molecular structure of 4-fluoro-1H-pyrazole at 150 K |
title | Crystal and molecular structure of 4-fluoro-1H-pyrazole at 150 K |
title_full | Crystal and molecular structure of 4-fluoro-1H-pyrazole at 150 K |
title_fullStr | Crystal and molecular structure of 4-fluoro-1H-pyrazole at 150 K |
title_full_unstemmed | Crystal and molecular structure of 4-fluoro-1H-pyrazole at 150 K |
title_short | Crystal and molecular structure of 4-fluoro-1H-pyrazole at 150 K |
title_sort | crystal and molecular structure of 4-fluoro-1h-pyrazole at 150 k |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10162087/ https://www.ncbi.nlm.nih.gov/pubmed/37151837 http://dx.doi.org/10.1107/S2056989023003055 |
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