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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...

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Autores principales: Ahmed, Basil M., Zeller, Matthias, Mezei, Gellert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
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.
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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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