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Low-temperature crystal structure of 4-chloro-1H-pyrazole
The structure of 4-chloro-1H-pyrazole, C(3)H(3)ClN(2), at 170 K has orthorhombic (Pnma) symmetry and is isostructural to its bromo analogue. Data were collected at low temperature since 4-chloro-1H-pyrazole sublimes when subjected to the localized heat produced by X-rays. The structure displays in...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8423003/ https://www.ncbi.nlm.nih.gov/pubmed/34584769 http://dx.doi.org/10.1107/S2056989021008604 |
Sumario: | The structure of 4-chloro-1H-pyrazole, C(3)H(3)ClN(2), at 170 K has orthorhombic (Pnma) symmetry and is isostructural to its bromo analogue. Data were collected at low temperature since 4-chloro-1H-pyrazole sublimes when subjected to the localized heat produced by X-rays. The structure displays intermolecular N—H⋯N hydrogen bonding and the packing features a trimeric molecular assembly bisected by a mirror plane (m normal to b) running through one chlorine atom, one carbon atom and one N—N bond. The asymmetric unit therefore consists of one and one-half 4-chloro-1H-pyrazole molecules. Thus, the N—H proton is crystallographically disordered over two positions of 50% occupancy each. |
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