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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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Detalles Bibliográficos
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
Descripción
Sumario: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.