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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International Union of Crystallography
2024-03-01
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Series: | Acta Crystallographica Section E: Crystallographic Communications |
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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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format | Article |
id | doaj.art-e24f9698869a46b782800cbc09b30f6c |
institution | Directory Open Access Journal |
issn | 2056-9890 |
language | English |
last_indexed | 2024-03-07T14:25:41Z |
publishDate | 2024-03-01 |
publisher | International Union of Crystallography |
record_format | Article |
series | Acta Crystallographica Section E: Crystallographic Communications |
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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