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1-{4-氯-2-[2-(2-氟苯基)-1,3-二硫杂环戊烷-2-基]苯基}-2-甲基-1H-咪唑-5-甲醛

1-{4-Chloro-2-[2-(2-fluoro-phen-yl)-1,3-dithio-lan-2-yl]phen-yl}-2-methyl-1H-imidazole-5-carbaldehyde.

作者信息

Fun Hoong-Kun, Chantrapromma Suchada, Sumangala V, Nagaraja G K, Poojary Boja

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jan 26;67(Pt 2):o496-7. doi: 10.1107/S1600536811002595.

Abstract

There are two mol-ecules in the asymmetric unit of the title imidazole derivative, C(20)H(16)ClFN(2)OS(2). In one mol-ecule, the dithiol-ane ring is disordered over two positions in a 0.849 (9):0.151 (10) ratio. The imidazole ring makes dihedral angles of 79.56 (9) and 18.45 (9)° with the 4-chloro-phenyl and 2-fluoro-phenyl rings, respectively, in one mol-ecule; in the other mol-ecule, the corresponding angles are 82.72 (9) and 17.39 (10)°. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions and these linked mol-ecules are stacked along the b axis by π-π inter-actions with a centroid-centroid distance of 3.4922 (11) Å. In addition, π-π inter-actions between the imidazole and 2-fluoro-phenyl rings are also observed, with centroid-centroid distances of 3.4867 (11) and 3.4326 (10) Å. The crystal is further consolidated by weak C-H⋯π inter-actions. Cl⋯S [3.5185 (8) Å], C⋯O [3.192 (3) Å] and C⋯C [3.326 (2)-3.393 (3) Å] short contacts are also observed.

摘要

标题咪唑衍生物C(20)H(16)ClFN(2)OS(2)的不对称单元中有两个分子。在一个分子中,二硫戊环在两个位置上无序排列,比例为0.849 (9):0.151 (10)。在一个分子中,咪唑环与4-氯苯基和2-氟苯基环的二面角分别为79.56 (9)和18.45 (9)°;在另一个分子中,相应的角度分别为82.72 (9)和17.39 (10)°。在晶体中,分子通过弱C-H⋯O相互作用连接,这些连接的分子通过π-π相互作用沿b轴堆积,质心-质心距离为3.4922 (11) Å。此外,还观察到咪唑环与2-氟苯基环之间的π-π相互作用,质心-质心距离为3.4867 (11)和3.4326 (10) Å。晶体通过弱C-H⋯π相互作用进一步巩固。还观察到Cl⋯S [3.5185 (8) Å]、C⋯O [3.192 (3) Å]和C⋯C [3.326 (2)-3.393 (3) Å]的短接触。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6650/3051534/14530e5dc903/e-67-0o496-fig1.jpg

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