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, C3H3FN2 (P\overline{1}), reported here is not isomorphous with those of the chloro and bromo analogues...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2023-05-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989023003055 |
| _version_ | 1827824418983772160 |
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| author | Basil M. Ahmed Matthias Zeller Gellert Mezei |
| author_facet | Basil M. Ahmed Matthias Zeller Gellert Mezei |
| author_sort | Basil M. Ahmed |
| collection | DOAJ |
| 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, C3H3FN2 (P\overline{1}), 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. |
| first_indexed | 2024-03-12T02:26:10Z |
| format | Article |
| id | doaj.art-96fda868f2c14d2782bf14c5452e582a |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-03-12T02:26:10Z |
| publishDate | 2023-05-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-96fda868f2c14d2782bf14c5452e582a2023-09-05T13:04:49ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902023-05-0179542843110.1107/S2056989023003055vm2280Crystal and molecular structure of 4-fluoro-1H-pyrazole at 150 KBasil M. Ahmed0Matthias Zeller1Gellert Mezei2Western Michigan University, Department of Chemistry, 1903 W. Michigan Ave., Kalamazoo, MI 49008, USAPurdue University, Department of Chemistry, 101 Wetherill Hall (WTHR), 560 Oval Drive, West Lafayette, IN 47907, USAWestern Michigan University, Department of Chemistry, 1903 W. Michigan Ave., Kalamazoo, MI 49008, USAOnly 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, C3H3FN2 (P\overline{1}), 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.http://scripts.iucr.org/cgi-bin/paper?S2056989023003055pyrazolecrystal structurelow temperaturehydrogen-bonding motifs |
| spellingShingle | Basil M. Ahmed Matthias Zeller Gellert Mezei Crystal and molecular structure of 4-fluoro-1H-pyrazole at 150 K Acta Crystallographica Section E: Crystallographic Communications pyrazole crystal structure low temperature hydrogen-bonding motifs |
| 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 | pyrazole crystal structure low temperature hydrogen-bonding motifs |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989023003055 |
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