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2-(5-溴吡啶-3-基)-5-[3-(4,5,6,7-四氢噻吩并[3,2-c]吡啶-5-基磺酰基)硫代苯-2-基]-1,3,4-恶二唑

2-(5-Bromo-pyridin-3-yl)-5-[3-(4,5,6,7-tetra-hydro-thieno[3,2-c]pyridine-5-ylsulfon-yl)thio-phen-2-yl]-1,3,4-oxa-diazole.

作者信息

Fun Hoong-Kun, Hemamalini Madhukar, Rai Sankappa, Isloor A M, Shetty Prakash

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Oct 1;67(Pt 10):o2743-4. doi: 10.1107/S1600536811038529. Epub 2011 Sep 30.

Abstract

In the title compound, C(18)H(13)BrN(4)O(3)S(3), the tetra-hydro-pyridine ring adopts a half-chair conformation with the central methyl-ene-C atom of the NCH(2)CH(2) unit at the flap. The dihedral angles between the tetra-hydro-pyridine ring and the pyridine and two thio-phene rings are 69.34 (13) 5.66 (13) and 68.63 (13)°, respectively, while the dihedral angle between the 1,3,4-oxadiazole and tetra-hydro-pyridine rings is 54.76 (13)°. The mol-ecule is stabilized by an intra-molecular C-H⋯N inter-action. In the crystal, adjacent mol-ecules are connected via bifurcated C-H⋯(N,O) hydrogen bonds, forming a chain along the b axis.

摘要

在标题化合物C(18)H(13)BrN(4)O(3)S(3)中,四氢吡啶环呈半椅式构象,NCH(2)CH(2)单元的中心亚甲基-C原子位于翼部。四氢吡啶环与吡啶环和两个噻吩环之间的二面角分别为69.34 (13)、5.66 (13)和68.63 (13)°,而1,3,4-恶二唑环与四氢吡啶环之间的二面角为54.76 (13)°。分子通过分子内C-H⋯N相互作用得以稳定。在晶体中,相邻分子通过分叉的C-H⋯(N,O)氢键相连,沿b轴形成一条链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bce3/3201536/f573fd89d7b2/e-67-o2743-fig1.jpg

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