N'-乙酰-N'-苯基-2-萘酰肼的x射线晶体结构分析

Varun Sharma, I. Karmakar, G. Brahmachari, V. Gupta
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摘要

N’-乙酰基-N’-苯基-2-萘酰肼是一种生物相关的有机分子,根据报道的方法合成,并基于其单X射线晶体学研究进行了表征。本文详细介绍了它的分子相互作用和X射线晶体结构。它的空间群是P-1,具有以下晶胞参数:a=8.9164(7),b=9.7058(9),c=17.7384(12)Å,α=88.308(7)°,β=89.744(6)°,γ=86.744(7)和Z=2。通过直接法求解晶体结构,并通过全矩阵最小二乘法将其细化至最终R值0.0580和GOOF值1.066。X射线衍射分析表明,不对称单元包含两个晶体独立的分子。N-H·O和C-H·O氢键的精细网络以及C-H·π和π·π相互作用稳定了晶体结构,形成了超分子结构。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
X-ray crystal structure analysis of N'-acetyl-N'-phenyl-2-naphthohydrazide
N'-Acetyl-N'-phenyl-2-naphthohydrazide, a biologically relevant organic molecule, was synthesized following a reported method and characterized based on its single X-ray crystallographic studies. The present manuscript deals with its detailed molecular interactions and X-ray crystal structure. Its space group is P-1 with the following unit cell parameters: a = 8.9164(7), b = 9.7058(9), c = 17.7384(12) Å, α = 88.308(7)°, β = 89.744(6)°, γ = 86.744(7)° and Z = 2. Crystal structure was solved by direct method and refined by full matrix least squares procedure to a final R value of 0.0580 and to a GOOF value of 1.066. The X-ray diffraction analyses showed that the asymmetric unit contains two crystallographically independent molecules. The crystal structure is stabilized by elaborate network of N-H···O and C-H···O hydrogen bonds along with C-H···π and π···π interactions to form supramolecular structures.
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