Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-N-(4-chlorophenyl)acetamide
In the title molecule, C28H25Cl2N3O3S, the heterocyclic portion of the tetrahydroisoquinoline unit is planar while the cyclohexene ring adopts a twist-boat conformation. The two 4-chlorophenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opp...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2021-05-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989021003674 |
| _version_ | 1818491180807094272 |
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| author | Mehmet Akkurt Islam S. Marae Joel T. Mague Shaaban K. Mohamed Etify A. Bakhite Safiyyah A. H. Al-Waleedy |
| author_facet | Mehmet Akkurt Islam S. Marae Joel T. Mague Shaaban K. Mohamed Etify A. Bakhite Safiyyah A. H. Al-Waleedy |
| author_sort | Mehmet Akkurt |
| collection | DOAJ |
| description | In the title molecule, C28H25Cl2N3O3S, the heterocyclic portion of the tetrahydroisoquinoline unit is planar while the cyclohexene ring adopts a twist-boat conformation. The two 4-chlorophenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opposite side and form an intramolecular O—H...O hydrogen bond. The crystal packing consists of layers parallel to the bc plane. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H...H (37.3%), Cl...H/H...Cl (17.6%), O...H/H...O (11.1%), C...H/H...C (10.9%) and N...H/H...N (9.7%) interactions. |
| first_indexed | 2024-12-10T17:27:19Z |
| format | Article |
| id | doaj.art-0b2608a31cd645759aa2dd4b43990255 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-10T17:27:19Z |
| publishDate | 2021-05-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-0b2608a31cd645759aa2dd4b439902552022-12-22T01:39:48ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902021-05-0177552753110.1107/S2056989021003674vm2246Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-N-(4-chlorophenyl)acetamideMehmet Akkurt0Islam S. Marae1Joel T. Mague2Shaaban K. Mohamed3Etify A. Bakhite4Safiyyah A. H. Al-Waleedy5Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, TurkeyChemistry Department, Faculty of Science, Assiut University, 71516 Assiut, EgyptDepartment of Chemistry, Tulane University, New Orleans, LA 70118, USAChemistry and Environmental Division, Manchester Metropolitan University, Manchester, M1 5GD, EnglandChemistry Department, Faculty of Science, Assiut University, 71516 Assiut, EgyptDepartment of Chemistry, Faculty of Science, Taiz University, Taiz, YemenIn the title molecule, C28H25Cl2N3O3S, the heterocyclic portion of the tetrahydroisoquinoline unit is planar while the cyclohexene ring adopts a twist-boat conformation. The two 4-chlorophenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opposite side and form an intramolecular O—H...O hydrogen bond. The crystal packing consists of layers parallel to the bc plane. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H...H (37.3%), Cl...H/H...Cl (17.6%), O...H/H...O (11.1%), C...H/H...C (10.9%) and N...H/H...N (9.7%) interactions.http://scripts.iucr.org/cgi-bin/paper?S2056989021003674crystal structuretetrahydroisoquinolinehydrogen bondtwist-boat conformationhirshfeld surface analysis |
| spellingShingle | Mehmet Akkurt Islam S. Marae Joel T. Mague Shaaban K. Mohamed Etify A. Bakhite Safiyyah A. H. Al-Waleedy Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-N-(4-chlorophenyl)acetamide Acta Crystallographica Section E: Crystallographic Communications crystal structure tetrahydroisoquinoline hydrogen bond twist-boat conformation hirshfeld surface analysis |
| title | Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-N-(4-chlorophenyl)acetamide |
| title_full | Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-N-(4-chlorophenyl)acetamide |
| title_fullStr | Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-N-(4-chlorophenyl)acetamide |
| title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-N-(4-chlorophenyl)acetamide |
| title_short | Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-N-(4-chlorophenyl)acetamide |
| title_sort | crystal structure and hirshfeld surface analysis of 2 7 acetyl 8 4 chlorophenyl 4 cyano 6 hydroxy 1 6 dimethyl 5 6 7 8 tetrahydroisoquinolin 3 yl sulfanyl n 4 chlorophenyl acetamide |
| topic | crystal structure tetrahydroisoquinoline hydrogen bond twist-boat conformation hirshfeld surface analysis |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989021003674 |
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