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

Fun, H.-K.²  Al-Omary, F.A.M.³  El-Emam, A.A.³  Chidan Kumar, C.S.⁴  Ghabbour, H.A.⁵  Quah, C.K.⁶ 

[1] Technology, Mijar, Moodbidri 574 225, Karnataka, India;Department of Chemistry, Alva's Institute of Engineering &Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riaydh 11451, Saudi Arabia;Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia;King Abdullah Institute for Nanotechnology (KAIN), King Saud University, Riyadh 11451, Saudi Arabia;X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia

关键词: CRYSTAL STRUCTURE;    1,3,4-OXADIAZOLE;    PIPERAZIN-1-YL;    DISORDER;    [PI]-[PI] INTERACTIONS;    S...S CONTACTS;   

DOI  :  10.1107/S2056989015002273

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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) Å] and π–π inter­actions [3.661 (3), 3.664 (11) and 3.5727 (10) Å], producing a three-dimensional network.

【 授权许可】

CC BY