X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione
The title compound, C15H19N5OS, crystallizes in the monoclinic crystal system, space group P21/c. The molecule adopts a non-planar geometry. A significant feature of the structure is the puckered six-membered morpholine ring, which adopts a chair conformation. In the crystal, molecules are linked th...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2025-07-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | https://journals.iucr.org/paper?S2056989025004852 |
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| author | Syed Nizamuddin T. N. Mahadeva Prasad N. R. Sreenatha C. L. Sharath B. N. Lakshminarayana K. A. Vishnumurthy |
| author_facet | Syed Nizamuddin T. N. Mahadeva Prasad N. R. Sreenatha C. L. Sharath B. N. Lakshminarayana K. A. Vishnumurthy |
| author_sort | Syed Nizamuddin |
| collection | DOAJ |
| description | The title compound, C15H19N5OS, crystallizes in the monoclinic crystal system, space group P21/c. The molecule adopts a non-planar geometry. A significant feature of the structure is the puckered six-membered morpholine ring, which adopts a chair conformation. In the crystal, molecules are linked through intermolecular N—H...S hydrogen bonds, forming inversion-related dimers with an R22(8) ring motif. A Hirshfeld surface analysis was undertaken to quantify the intermolecular interactions that influence the crystal packing. |
| format | Article |
| id | doaj-art-e5b1ae773b5c41a084770be29771108e |
| institution | Kabale University |
| issn | 2056-9890 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj-art-e5b1ae773b5c41a084770be29771108e2025-08-20T03:50:12ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902025-07-0181756556810.1107/S2056989025004852vu2012X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thioneSyed Nizamuddin0T. N. Mahadeva Prasad1N. R. Sreenatha2C. L. Sharath3B. N. Lakshminarayana4K. A. Vishnumurthy5Department of PG Studies and Research in Industrial Chemistry, Kuvempu University, Shivamogga, Karnataka, IndiaDepartment of Physics, Government First Grade College, Gundlupet 571111, Karnataka, IndiaDepartment of Physics, Government Engineering College, Chamarajanagara 571313, Karnataka, IndiaDepartment of Studies in Chemistry, Mangalore University, Mangalagangothri, Mangaluru 574199, Karnataka, IndiaDepartment of Physics, Adichunchanagiri Institute of Technology, Chikkamagaluru 577102, Karnataka, IndiaRetired Joint Director, Department of Collegiate Education, Government of Karnataka, Regional Office, Shivamogga, IndiaThe title compound, C15H19N5OS, crystallizes in the monoclinic crystal system, space group P21/c. The molecule adopts a non-planar geometry. A significant feature of the structure is the puckered six-membered morpholine ring, which adopts a chair conformation. In the crystal, molecules are linked through intermolecular N—H...S hydrogen bonds, forming inversion-related dimers with an R22(8) ring motif. A Hirshfeld surface analysis was undertaken to quantify the intermolecular interactions that influence the crystal packing.https://journals.iucr.org/paper?S2056989025004852single crystal xrdchair conformationhirshfeld surfaces2d fingerprint plots |
| spellingShingle | Syed Nizamuddin T. N. Mahadeva Prasad N. R. Sreenatha C. L. Sharath B. N. Lakshminarayana K. A. Vishnumurthy X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione Acta Crystallographica Section E: Crystallographic Communications single crystal xrd chair conformation hirshfeld surfaces 2d fingerprint plots |
| title | X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione |
| title_full | X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione |
| title_fullStr | X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione |
| title_full_unstemmed | X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione |
| title_short | X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione |
| title_sort | x ray structural insights and computational analysis of the compound 5 ethyl 4 4 morpholinobenzylidene amino 2 4 dihydro 3h 1 2 4 triazole 3 thione |
| topic | single crystal xrd chair conformation hirshfeld surfaces 2d fingerprint plots |
| url | https://journals.iucr.org/paper?S2056989025004852 |
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