Crystal structure of 3-[(4-benzylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)- 2,3-dihydro-1,3,4-oxadiazole-2-thione

Al-Omary, Fatmah A. M. and El-Emam, Ali A. and Ghabbour, Hazem A. and C. S., Chidan Kumar and Ching, Kheng Quah and Fun, Hoong Kun (2015) Crystal structure of 3-[(4-benzylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)- 2,3-dihydro-1,3,4-oxadiazole-2-thione. Acta Crystallographica Section E: Crystallographic Communications, 71. 0175-0176. ISSN 2056-9890

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The title 1,3,4-oxadiazole-2-thione derivative, C18H20N4OS2, crystallized with two independent molecules (A and B) in the asymmetric unit. The 2-thienyl rings in both molecules are rotationally disordered over two orientations by approximately 180� about the single C—C bond that connects it to the oxadiazole thione ring; the ratios of site occupancies for the major and minor components were fixed in the structure refinement at 0.8:0.2 and 0.9:0.1 in molecules A and B, respectively. The 1,3,4-oxadiazole-2-thione ring forms dihedral angles of 7.71 (16), 10.0 (11) and 77.50 (12)� (molecule A), and 6.5 (3), 6.0 (9) and 55.30 (12)� (molecule B) with the major and minor parts of the disordered thiophene ring and the mean plane of the adjacent piperazine ring, respectively, resulting in approximately V-shaped conformations for the molecules. The piperazine ring in both molecules adopts a chair conformation. The terminal benzene ring is inclined towards the mean plane of the piperazine ring with N—C— C—C torsion angles of �58.2 (3) and �66.2 (3)� in molecules A and B, respectively. In the crystal, no intermolecular hydrogen bonds are observed. The crystal packing features short S� � �S contacts [3.4792 (9) A ° ] and �–� interactions [3.661 (3), 3.664 (11) and 3.5727 (10) A ° ], producing a threedimensional network.

Item Type: Article
Subjects: Q Science > QC Physics > QC1-999 Physics
Divisions: Pusat Pengajian Sains Fizik (School of Physics) > Article
Depositing User: Mr Noorazilan Noordin
Date Deposited: 26 Jan 2018 08:24
Last Modified: 26 Jan 2018 08:24

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