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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 |
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International Union of Crystallography
2021
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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 |
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author | Rue, Kelly Raptis, Raphael G. |
author_facet | Rue, Kelly Raptis, Raphael G. |
author_sort | Rue, Kelly |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-8423003 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-84230032021-09-27 Low-temperature crystal structure of 4-chloro-1H-pyrazole Rue, Kelly Raptis, Raphael G. Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2021-08-24 /pmc/articles/PMC8423003/ /pubmed/34584769 http://dx.doi.org/10.1107/S2056989021008604 Text en © Rue and Raptis 2021 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 Rue, Kelly Raptis, Raphael G. Low-temperature crystal structure of 4-chloro-1H-pyrazole |
title | Low-temperature crystal structure of 4-chloro-1H-pyrazole |
title_full | Low-temperature crystal structure of 4-chloro-1H-pyrazole |
title_fullStr | Low-temperature crystal structure of 4-chloro-1H-pyrazole |
title_full_unstemmed | Low-temperature crystal structure of 4-chloro-1H-pyrazole |
title_short | Low-temperature crystal structure of 4-chloro-1H-pyrazole |
title_sort | low-temperature crystal structure of 4-chloro-1h-pyrazole |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8423003/ https://www.ncbi.nlm.nih.gov/pubmed/34584769 http://dx.doi.org/10.1107/S2056989021008604 |
work_keys_str_mv | AT ruekelly lowtemperaturecrystalstructureof4chloro1hpyrazole AT raptisraphaelg lowtemperaturecrystalstructureof4chloro1hpyrazole |