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首页> 外文期刊>Journal of chemical crystallography >Two Achiral Isomers of Chloronitropyridine Crystallize as Polar Materials with Different Molecular Packing Motifs Based on Similar Intermolecular Interactions
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Two Achiral Isomers of Chloronitropyridine Crystallize as Polar Materials with Different Molecular Packing Motifs Based on Similar Intermolecular Interactions

机译：氯硝基吡啶的两种成立异构体作为基于类似分子间相互作用的不同分子包装基序结晶为极性材料

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摘要

The molecular structures of two of the ten possible isomers of chloronitropyridine have been studied by spectroscopic techniques and single crystal X-ray diffraction. The structures of 2-chloro-4-nitropyridine ( 1 ) [monoclinic, Pc , a?=?3.7711(14) ?, b?=?8.919(3) ?, c?=?9.324(3) ?, β?=?99.506(5)°] and 5-chloro-2-nitropyridine ( 2 ) [triclinic, P1 , a?=?3.7559(13) ?, b?=?6.071(2) ?, c?=?6.939(2) ?, α?=?85.703(5)°, β?=?89.619(5)°, γ?=?75.189(5)°] reveal that the isomers crystallize in non-centrosymmetric space groups with different molecular packing motifs based on similar intermolecular interactions. Each compound packs into molecular sheets via short chlorine–oxygen contacts and C–H?X (X?=?O, N) interactions of the nitro oxygen atoms and the pyridine nitrogen atom. The sheets further pack with an offset face-to-face π-stacking geometrical arrangement of the aromatic rings to form the three-dimensional structures. Achiral 2-chloro-4-nitropyridine ( 1 ) crystallizes as a polar material in the non-centrosymmetric and non-enantiomorphous space group Pc while the isomeric achiral compound 5-chloro-2-nitropyridine ( 2 ) forms a polar material that approximates inversion symmetry in the non-centrosymmetric enantiomorphous space group P1 . Graphical Abstract The molecular structures of achiral 2-chloro-4-nitropyridine and 5-chloro-2-nitropyridine have been studied by X-ray diffraction revealing that they crystallize as polar materials. The structures have different packing motifs based on similar intermolecular interactions consisting of π-stacked molecular sheets formed by chlorine–oxygen contacts and C–H?X (X?=?O, N) interactions.
机译：已经通过光谱技术和单晶X射线衍射研究了十种可能的氯苯吡啶异构体中的两种的分子结构。 2-氯-4-硝基吡啶（1）[单斜晶，PC，A = 3.7711（14）？，B？8.919（3）？，C？= 9.324（3）？，β？ =？99.506（5）°]和5-氯-2-硝基吡啶（2）[三林，P1，A？3.7559（13）？，B？=？6.071（2）？，C？=？6.939（ 2）？，α？=α= 85.703（5）°，β？=α89.619（5）°，γ？=α75.189（5）°，°在具有不同的分子包装基序的非亚苯二甲空间组中结晶的异构体基于类似的分子间相互作用。通过短的氯 - 氧触点和硝基氧原子和吡啶氮原子的氯 - 氧触点和C-H·X（x≤=ΔO，n）相互作用，将每个化合物包装成分子片。片材的进一步包装诸如芳环的面对面π堆叠几何布置以形成三维结构。成立的2-氯-4-硝基吡啶（1）在非亚聚对称和非对映形空间组PC中作为极性材料结晶，而异构化学成分化合物5-氯-2-硝基吡啶（2）形成近似反转的极性材料非亚聚对称对映形空间组P1的对称性。图解摘要已经通过X射线衍射研究了构建的2-氯-4-硝基吡啶和5-氯-2-硝基吡啶的分子结构，显示它们作为极性材料结晶。该结构基于类似的分子间相互作用，其具有由氯氧触点和C-H·x（x≤=ΔO，n）相互作用形成的π堆叠的分子片。

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