Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one
The title molecule, C29H44N8O, adopts a conformation resembling a two-bladed fan with the octyl chains largely in fully extended conformations. In the crystal, C—H...O hydrogen bonds form chains of molecules extending along the b-axis direction, which are linked by weak C—H...N hydrogen bonds and C—...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2023-12-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989023009891 |
| _version_ | 1827595004044902400 |
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| author | Mustapha Zouhair Lhoussaine El Ghayati Hanae El Monfalouti Hicham Abchihi Tuncer Hökelek Mazzah Ahmed Joel T. Mague Nada Kheira Sebbar |
| author_facet | Mustapha Zouhair Lhoussaine El Ghayati Hanae El Monfalouti Hicham Abchihi Tuncer Hökelek Mazzah Ahmed Joel T. Mague Nada Kheira Sebbar |
| author_sort | Mustapha Zouhair |
| collection | DOAJ |
| description | The title molecule, C29H44N8O, adopts a conformation resembling a two-bladed fan with the octyl chains largely in fully extended conformations. In the crystal, C—H...O hydrogen bonds form chains of molecules extending along the b-axis direction, which are linked by weak C—H...N hydrogen bonds and C—H...π interactions to generate a three-dimensional network. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (68.3%), H...N/N...H (15.7%) and H...C/C...H (10.4%) interactions. |
| first_indexed | 2024-03-09T02:45:33Z |
| format | Article |
| id | doaj.art-9366a409507841e986581107db8669d6 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-03-09T02:45:33Z |
| publishDate | 2023-12-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-9366a409507841e986581107db8669d62023-12-05T17:04:07ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902023-12-0179121179118210.1107/S2056989023009891hb8081Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-oneMustapha Zouhair0Lhoussaine El Ghayati1Hanae El Monfalouti2Hicham Abchihi3Tuncer Hökelek4Mazzah Ahmed5Joel T. Mague6Nada Kheira Sebbar7Laboratory of Heterocyclic Organic Chemistry, Medicines Science Research Center, Pharmacochemistry Competence Center, Mohammed V University in Rabat, Faculté des Sciences, Av. Ibn Battouta, BP 1014, Rabat, MoroccoLaboratory of Heterocyclic Organic Chemistry, Medicines Science Research Center, Pharmacochemistry Competence Center, Mohammed V University in Rabat, Faculté des Sciences, Av. Ibn Battouta, BP 1014, Rabat, MoroccoLaboratory of Plant Chemistry, Organic and Bioorganic Synthesis, Faculty of Sciences, Mohammed V University in Rabat, 4 Avenue Ibn Battouta, BP 1014 RP, MoroccoLaboratory of Heterocyclic Organic Chemistry, Medicines Science Research Center, Pharmacochemistry Competence Center, Mohammed V University in Rabat, Faculté des Sciences, Av. Ibn Battouta, BP 1014, Rabat, MoroccoDepartment of Physics, Hacettepe University, 06800 Beytepe, Ankara, TürkiyeScience and Technology of Lille USR 3290, Villeneuve d'ascq cedex, FranceDepartment of Chemistry, Tulane University, New Orleans, LA 70118, USALaboratory of Plant Chemistry, Organic and Bioorganic Synthesis, Faculty of Sciences, Mohammed V University in Rabat, 4 Avenue Ibn Battouta, BP 1014 RP, MoroccoThe title molecule, C29H44N8O, adopts a conformation resembling a two-bladed fan with the octyl chains largely in fully extended conformations. In the crystal, C—H...O hydrogen bonds form chains of molecules extending along the b-axis direction, which are linked by weak C—H...N hydrogen bonds and C—H...π interactions to generate a three-dimensional network. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (68.3%), H...N/N...H (15.7%) and H...C/C...H (10.4%) interactions.http://scripts.iucr.org/cgi-bin/paper?S2056989023009891crystal structurebenzimidazolonetriazolec—h...π(ring) interactionhydrogen bond |
| spellingShingle | Mustapha Zouhair Lhoussaine El Ghayati Hanae El Monfalouti Hicham Abchihi Tuncer Hökelek Mazzah Ahmed Joel T. Mague Nada Kheira Sebbar Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one Acta Crystallographica Section E: Crystallographic Communications crystal structure benzimidazolone triazole c—h...π(ring) interaction hydrogen bond |
| title | Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one |
| title_full | Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one |
| title_fullStr | Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one |
| title_full_unstemmed | Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one |
| title_short | Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one |
| title_sort | synthesis structure and hirshfeld surface analysis of 1 3 bis 1 octyl 1h 1 2 3 triazol 4 yl methyl 1h benzo d imidazol 2 3h one |
| topic | crystal structure benzimidazolone triazole c—h...π(ring) interaction hydrogen bond |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989023009891 |
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