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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Carbonyl–carbonyl interactions and amide π-stacking as the directing motifs of the supramolecular assembly of ethyl N-(2-acetylphenyl)oxalamate in a synperiplanar conformation
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Carbonyl–carbonyl interactions and amide π-stacking as the directing motifs of the supramolecular assembly of ethyl N-(2-acetylphenyl)oxalamate in a synperiplanar conformation

机译：羰基-羰基相互作用和酰胺π-堆积是N-（2-乙酰苯基）草酸乙酯超分子组装体在上平面构型中的超分子组装的指导基序

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摘要

The title compound, C12H13NO4, is one of the few examples that exhibits a syn conformation between the amide and ester carbonyl groups of the oxalyl group. This conformation allows the engagement of the amide H atom in an intramolecular three-centred hydrogen-bonding S(6)S(5) motif. The compound is self-assembled by C=O...C=O and amide–π interactions into stacked columns along the b-axis direction. The concurrence of both interactions seems to be responsible for stabilizing the observed syn conformation between the carbonyl groups. The second dimension, along the a-axis direction, is developed by soft C—H...O hydrogen bonding. Density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) level of theory were performed to support the experimental findings.
机译：标题化合物C 12 H 13 NO 4是在草酰基的酰胺和酯羰基之间表现出顺式构象的少数实例之一。这种构象允许酰胺H原子分子内三中心氢键S（6）S（5）主题中的参与。该化合物通过C = O ... C = O和酰胺-π相互作用沿b轴方向自组装成堆积柱。两种相互作用的共同作用似乎负责稳定羰基之间观察到的顺式构象。沿着a轴方向的第二维是通过软C-H ... O氢键形成的。在B3LYP / 6-31G（d，p）的理论水平上进行密度泛函理论（DFT）计算以支持实验结果。

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