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1-(3-溴丙基)-4-(2-吡啶基)-1H-1,2,3-三唑

1-(3-Bromo-prop-yl)-4-(2-pyrid-yl)-1H-1,2,3-triazole.

作者信息

Crowley James D, Bandeen Pauline H, Hanton Lyall R

机构信息

Department of Chemistry, University of Otago, PO Box 56, Dunedin, New Zealand.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Apr 8;65(Pt 5):o999-o1000. doi: 10.1107/S1600536809012148.

Abstract

In the structure of the title compound, C(10)H(11)BrN(4), the plane of the substituted 1,2,3-triazole ring is tilted by 14.84 (10)° with respect to the mean plane of the pyridine ring. The pyridine and closest triazole N atoms adopt an anti arrangement which removes any lone pair-lone pair repulsions between the N atoms. This conformation is further stabilized by weak intermolecular C-H⋯N inter-actions. There are two mol-ecules in the unit cell, which form a centrosymmetric head-to-tail dimer. The dimers are stabilized through π-π inter-actions [centroid-centroid distance = 3.733 (4) Å and mean inter-planar distance = 3.806 (12) Å] between the substituted 1,2,3-triazole ring and the pyridine rings in adjacent mol-ecules. Each dimer inter-acts with two neighbouring dimers above and below, forming a slipped stack of dimers through the crystal. The 3-bromo-propyl chain sits over the pyridine ring of a neighbouring mol-ecule and the triazole rings of nearby mol-ecules are adjacent.

摘要

在标题化合物C(10)H(11)BrN(4)的结构中,取代的1,2,3 - 三唑环平面相对于吡啶环的平均平面倾斜14.84 (10)°。吡啶和最接近的三唑N原子呈反式排列,消除了N原子之间的孤对 - 孤对排斥。这种构象通过弱分子间C - H⋯N相互作用进一步稳定。晶胞中有两个分子,形成一个中心对称的头对头二聚体。二聚体通过相邻分子中取代的1,2,3 - 三唑环与吡啶环之间的π - π相互作用[质心 - 质心距离 = 3.733 (4) Å,平均平面间距离 = 3.806 (12) Å]得以稳定。每个二聚体与上方和下方的两个相邻二聚体相互作用,通过晶体形成一个错位堆积的二聚体。3 - 溴丙基链位于相邻分子的吡啶环上方,附近分子的三唑环相邻。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8271/2977690/e1199111cc69/e-65-0o999-fig1.jpg

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