Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile

The reaction between 2-pyridylselenenyl chloride and isobutyronitrile results in the formation of the corresponding cationic pyridinium-fused 1,2,4-selenodiazole, namely, 3-(propan-2-yl)-1,2,4-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ylium chloride, C9H11N2Se+·Cl−, in high yield (89%). The structure of...

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Main Authors: Ayalew W. Temesgen, Alexander A. Sapronov, Alexey S. Kubasov, Alexander S. Novikov, Tuan Anh Le, Alexander G. Tskhovrebov
Format: Article
Language:English
Published: International Union of Crystallography 2024-03-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989024000938
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author Ayalew W. Temesgen
Alexander A. Sapronov
Alexey S. Kubasov
Alexander S. Novikov
Tuan Anh Le
Alexander G. Tskhovrebov
author_facet Ayalew W. Temesgen
Alexander A. Sapronov
Alexey S. Kubasov
Alexander S. Novikov
Tuan Anh Le
Alexander G. Tskhovrebov
author_sort Ayalew W. Temesgen
collection DOAJ
description The reaction between 2-pyridylselenenyl chloride and isobutyronitrile results in the formation of the corresponding cationic pyridinium-fused 1,2,4-selenodiazole, namely, 3-(propan-2-yl)-1,2,4-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ylium chloride, C9H11N2Se+·Cl−, in high yield (89%). The structure of the compound, established by means of single-crystal X-ray analysis at 100 K, has monoclinic (P21/c) symmetry and revealed the presence of bifurcated chalcogen-hydrogen bonding Se...Cl−...H—Cl, and these non-covalent contacts were analysed by DFT calculations followed by a topological analysis of the electron-density distribution (ωB97XD/6-311++G** level of theory).
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spelling doaj.art-e24f9698869a46b782800cbc09b30f6c2024-03-06T08:47:39ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902024-03-0180324725110.1107/S2056989024000938ex2079Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrileAyalew W. Temesgen0Alexander A. Sapronov1Alexey S. Kubasov2Alexander S. Novikov3Tuan Anh Le4Alexander G. Tskhovrebov5Department of Chemistry, College of Natural and Computational Science, University of Gondar, Gondar 196, EthiopiaPeoples' Friendship University of Russia, 6 Miklukho-Maklaya Street, Moscow, 117198, Russian FederationKurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninsky Prosp. 31, 119071 Moscow, Russian FederationInstitute of Chemistry, Saint Petersburg State University, Universitetskaya Nab. 7/9, 199034 Saint Petersburg, Russian FederationUniversity of Science, Vietnam National University, Hanoi, 334 Nguyen Trai, Thanh Xuan, Hanoi, 100000, VietnamPeoples' Friendship University of Russia, 6 Miklukho-Maklaya Street, Moscow, 117198, Russian FederationThe reaction between 2-pyridylselenenyl chloride and isobutyronitrile results in the formation of the corresponding cationic pyridinium-fused 1,2,4-selenodiazole, namely, 3-(propan-2-yl)-1,2,4-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ylium chloride, C9H11N2Se+·Cl−, in high yield (89%). The structure of the compound, established by means of single-crystal X-ray analysis at 100 K, has monoclinic (P21/c) symmetry and revealed the presence of bifurcated chalcogen-hydrogen bonding Se...Cl−...H—Cl, and these non-covalent contacts were analysed by DFT calculations followed by a topological analysis of the electron-density distribution (ωB97XD/6-311++G** level of theory).http://scripts.iucr.org/cgi-bin/paper?S2056989024000938crystal structurechalcogen-hydrogen bonding1,2,4-selenodiazole
spellingShingle Ayalew W. Temesgen
Alexander A. Sapronov
Alexey S. Kubasov
Alexander S. Novikov
Tuan Anh Le
Alexander G. Tskhovrebov
Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile
Acta Crystallographica Section E: Crystallographic Communications
crystal structure
chalcogen-hydrogen bonding
1,2,4-selenodiazole
title Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile
title_full Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile
title_fullStr Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile
title_full_unstemmed Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile
title_short Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile
title_sort synthesis and crystal structure of the adduct between 2 pyridylselenyl chloride and isobutyronitrile
topic crystal structure
chalcogen-hydrogen bonding
1,2,4-selenodiazole
url http://scripts.iucr.org/cgi-bin/paper?S2056989024000938
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