5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis
The title compound, C7H7N3S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its molecular structure. The amino group has pyramidal configuration. In the cryst...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2022-02-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989022000792 |
| _version_ | 1818903227751464960 |
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| author | Dilnoza Rakhmonova Lobar Gapurova Surayyo Razzoqova Shakhnoza Kadirova Batirbay Torambetov Zukhra Kadirova Svitlana Shishkina |
| author_facet | Dilnoza Rakhmonova Lobar Gapurova Surayyo Razzoqova Shakhnoza Kadirova Batirbay Torambetov Zukhra Kadirova Svitlana Shishkina |
| author_sort | Dilnoza Rakhmonova |
| collection | DOAJ |
| description | The title compound, C7H7N3S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its molecular structure. The amino group has pyramidal configuration. In the crystal phase, the two independent molecules in the asymmetric unit form tetramers as a result of N—H...S hydrogen bonds. These tetramers are linked by N—H...N hydrogen bonds, forming chains/tubes in the [010] direction. The Hirshfeld surface analysis showed that the highest contribution to the total surface is provided by H...H interactions as well as S...H/H...S and C...H/H...C contacts associated with X—H...S hydrogen bonds and X—H...C(π) interactions. |
| first_indexed | 2024-12-19T20:48:12Z |
| format | Article |
| id | doaj.art-7c785c82898a45b6aedd4d110dee3168 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-19T20:48:12Z |
| publishDate | 2022-02-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-7c785c82898a45b6aedd4d110dee31682022-12-21T20:06:10ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902022-02-0178223123410.1107/S2056989022000792ex20515-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysisDilnoza Rakhmonova0Lobar Gapurova1Surayyo Razzoqova2Shakhnoza Kadirova3Batirbay Torambetov4Zukhra Kadirova5Svitlana Shishkina6National University of Uzbekistan named after Mirzo Ulugbek, 4 University St, Tashkent, 100174, UzbekistanNational University of Uzbekistan named after Mirzo Ulugbek, 4 University St, Tashkent, 100174, UzbekistanNational University of Uzbekistan named after Mirzo Ulugbek, 4 University St, Tashkent, 100174, UzbekistanNational University of Uzbekistan named after Mirzo Ulugbek, 4 University St, Tashkent, 100174, UzbekistanNational University of Uzbekistan named after Mirzo Ulugbek, 4 University St, Tashkent, 100174, UzbekistanNational University of Uzbekistan named after Mirzo Ulugbek, 4 University St, Tashkent, 100174, UzbekistanState Scientific Institution "Institute for Single Crystals" of National Academy of Sciences of Ukraine, 60 Nauky ave., 61001 Kharkiv, UkraineThe title compound, C7H7N3S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its molecular structure. The amino group has pyramidal configuration. In the crystal phase, the two independent molecules in the asymmetric unit form tetramers as a result of N—H...S hydrogen bonds. These tetramers are linked by N—H...N hydrogen bonds, forming chains/tubes in the [010] direction. The Hirshfeld surface analysis showed that the highest contribution to the total surface is provided by H...H interactions as well as S...H/H...S and C...H/H...C contacts associated with X—H...S hydrogen bonds and X—H...C(π) interactions.http://scripts.iucr.org/cgi-bin/paper?S2056989022000792molecular structurecrystal structure5-amino-1h-benzimidazole-2(3h)-thionehydrogen bondhirshfeld analysisperiodic calculations |
| spellingShingle | Dilnoza Rakhmonova Lobar Gapurova Surayyo Razzoqova Shakhnoza Kadirova Batirbay Torambetov Zukhra Kadirova Svitlana Shishkina 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis Acta Crystallographica Section E: Crystallographic Communications molecular structure crystal structure 5-amino-1h-benzimidazole-2(3h)-thione hydrogen bond hirshfeld analysis periodic calculations |
| title | 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis |
| title_full | 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis |
| title_fullStr | 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis |
| title_full_unstemmed | 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis |
| title_short | 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis |
| title_sort | 5 amino 1h benzimidazole 2 3h thione molecular crystal structure and hirshfeld surface analysis |
| topic | molecular structure crystal structure 5-amino-1h-benzimidazole-2(3h)-thione hydrogen bond hirshfeld analysis periodic calculations |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989022000792 |
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