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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...

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Autores principales: Rue, Kelly, Raptis, Raphael G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
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
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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.
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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
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