4-[(Benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis

The hemihydrate of 4-[(benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide, C(14)H(15)N(2)O(+)·Br(−)·0.5H(2)O, was studied by single-crystal and powder X-ray diffraction methods. In the asymmetric unit, two organic cations of similar conformation, two bromide anions and one water mol­ecule are pres...

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Autores principales: Rudiuk, Vitalii V., Shaposhnik, Anna M., Baumer, Vyacheslav M., Levandovskiy, Igor A., Shishkina, Svitlana V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9069518/
https://www.ncbi.nlm.nih.gov/pubmed/35547795
http://dx.doi.org/10.1107/S2056989022003784
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author Rudiuk, Vitalii V.
Shaposhnik, Anna M.
Baumer, Vyacheslav M.
Levandovskiy, Igor A.
Shishkina, Svitlana V.
author_facet Rudiuk, Vitalii V.
Shaposhnik, Anna M.
Baumer, Vyacheslav M.
Levandovskiy, Igor A.
Shishkina, Svitlana V.
author_sort Rudiuk, Vitalii V.
collection PubMed
description The hemihydrate of 4-[(benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide, C(14)H(15)N(2)O(+)·Br(−)·0.5H(2)O, was studied by single-crystal and powder X-ray diffraction methods. In the asymmetric unit, two organic cations of similar conformation, two bromide anions and one water mol­ecule are present. In the crystal, N—H⋯Br hydrogen bonds link the cations and anions. The formation of a set of inter­molecular C—H⋯Br and C—H⋯π inter­actions result in double chains extending parallel to [011]. A Hirshfeld surface analysis showed high contributions of H⋯H and C⋯H/H⋯C short contacts to the total Hirshfeld surfaces of the cations.
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spelling pubmed-90695182022-05-10 4-[(Benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis Rudiuk, Vitalii V. Shaposhnik, Anna M. Baumer, Vyacheslav M. Levandovskiy, Igor A. Shishkina, Svitlana V. Acta Crystallogr E Crystallogr Commun Research Communications The hemihydrate of 4-[(benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide, C(14)H(15)N(2)O(+)·Br(−)·0.5H(2)O, was studied by single-crystal and powder X-ray diffraction methods. In the asymmetric unit, two organic cations of similar conformation, two bromide anions and one water mol­ecule are present. In the crystal, N—H⋯Br hydrogen bonds link the cations and anions. The formation of a set of inter­molecular C—H⋯Br and C—H⋯π inter­actions result in double chains extending parallel to [011]. A Hirshfeld surface analysis showed high contributions of H⋯H and C⋯H/H⋯C short contacts to the total Hirshfeld surfaces of the cations. International Union of Crystallography 2022-04-12 /pmc/articles/PMC9069518/ /pubmed/35547795 http://dx.doi.org/10.1107/S2056989022003784 Text en © Rudiuk et al. 2022 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
Rudiuk, Vitalii V.
Shaposhnik, Anna M.
Baumer, Vyacheslav M.
Levandovskiy, Igor A.
Shishkina, Svitlana V.
4-[(Benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis
title 4-[(Benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis
title_full 4-[(Benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis
title_fullStr 4-[(Benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis
title_full_unstemmed 4-[(Benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis
title_short 4-[(Benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis
title_sort 4-[(benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide hemihydrate: x-ray diffraction study and hirshfeld surface analysis
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9069518/
https://www.ncbi.nlm.nih.gov/pubmed/35547795
http://dx.doi.org/10.1107/S2056989022003784
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