首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of rac-(3aR*,9aS*)-4,4,4-tri­chloro-1,2,3,3a,4,9a-hexa­hydro-4λ5,9λ4-cyclo­penta­[4,5][1,3]tellurazolo[3,2-a]pyridine
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Crystal structure of rac-(3aR*,9aS*)-4,4,4-tri­chloro-1,2,3,3a,4,9a-hexa­hydro-4λ5,9λ4-cyclo­penta­[4,5][1,3]tellurazolo[3,2-a]pyridine

机译:rac-(3aR *,9aS *)-4,4,4-三氯-1,2,3,3a,4,9a-hexahydro-4λ5,9λ4-cyclopenta[4,5] [1,3]的晶体结构Tellurazolo [3,2-a]吡啶

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The title compound, C10H12Cl3NTe, crystallizes with two crystallographically independent mol­ecules (A and B) in the asymmetric unit. In each case, the coordination around the Te atom is distorted square-pyramidal, with the equatorial plane composed of the three Cl atoms and the C atom of the pyridinium ring. The Te atom is displaced from the mean-square plane by 0.1926 (7) and 0.1981 (8) Å, in mol­ecules A and B, respectivly, away from the apical C atom. The bond lengths from the Te atom to the two Cl atoms arranged trans to each other [2.5009 (7)/2.5145 (7) and 2.5184 (7)/2.5220 (8) Å in mol­ecules A and B, respectivly] are substan­ti­ally shorter than the third Te—Cl distance [2.8786 (7) and 2.8763 (7) Å in mol­ecules A and B, respectivly]. The 1,3-tellurazole ring is almost planar (r.m.s. deviations of 0.042 and 0.045 Å in mol­ecules A and B, respectivly). The cyclopentane rings in both molecules A and B adopt envelope conformations with the carbon atom opposed to the (Te)C—C(N) bond as the flap. In the crystal, mol­ecules form centrosymmetric 2 + 2 associates via Te⋯Cl inter­actions [3.3993 (7) and 3.2030 (7) Å]. As a result of these secondary inter­actions, the Te atom attains a strongly distorted 5 + 1 octa­hedral environment. Further, the 2 + 2 associates are bound by weak C—H⋯Cl hydrogen bonds into a three–dimensional framework.
机译:标题化合物C10H12Cl3NTe在不对称单元中与两个晶体学独立的分子(A和B)一起结晶。在每种情况下,围绕Te原子的配位都是方形的金字塔形,赤道面由吡啶环的三个Cl原子和C原子组成。在分子A和B中,Te原子与均方平面的距离分别为0.1926(7)和0.1981(8)Å,远离顶端C原子。从Te原子到彼此反位排列的两个Cl原子的键长[分别在分子A和B中的2.5009(7)/2.5145(7)和2.5184(7)/2.5220(8)Å]明显短于第三Te-Cl距离[分别在分子A和B中为2.8786(7)和2.8763(7)]。 1,3-二甲苯唑环几乎是平面的(分子A和B的r.m.s.偏差分别为0.042和0.045Å)。分子A和B中的环戊烷环均采用与(Te)CC(N)键相对的碳原子作为包合物的包络构象。在晶体中,分子通过Te⋯Cl相互作用形成中心对称的2 + 2缔合体[3.3993(7)和3.2030(7)]。这些次要相互作用的结果是,Te原子达到了严重扭曲的5 + 1八面体环境。此外,2 + 2缔合体通过弱的C–H⋯Cl氢键结合成三维框架。

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