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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures.
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Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures.

机译：在高静水压力下对乙酰氨基酚单斜晶型的各向异性晶体结构变形。

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摘要

The anisotropy of structural distortion of the monoclinic polymorph of acetaminophen induced by hydrostatic pressure up to 4.0 GPa was studied by single-crystal X-ray diffraction in a Merrill-Bassett diamond anvil cell (DAC). The space group (P2(1)) and the general structural pattern remained unchanged with pressure. Despite the overall decrease in the molar volume with pressure, the structure expanded in particular crystallographic directions. One of the linear cell parameters (c) passed through a minimum as the pressure increased. The intramolecular bond lengths changed only slightly with pressure, but the changes in the dihedral and torsion angles were very large. The compressibility of the intermolecular hydrogen bonds NH...O and OH...O was measured. NH...O bonds were shown to be slightly more compressible than OH...O bonds. The anisotropy of structural distortion was analysed in detail in relation to the pressure-induced changes in the molecular conformations, to the compression of the hydrogen-bond network, and to the changes in the orientation of molecules with respect to each other in the pleated sheets in the structure. Dirichlet domains were calculated in order to analyse the relative shifts of the centroids of the hydrogen-bonded cycles and of the centroids of the benzene rings with pressure.
机译：通过单晶X射线衍射在Merrill-Bassett金刚石砧室（DAC）中研究了静压高达4.0 GPa引起的对乙酰氨基酚单斜晶型多晶型物结构畸变的各向异性。空间群（P2（1）/ n）和总体结构模式在压力下保持不变。尽管摩尔体积随着压力而总体减小，但是该结构在特定的晶体学方向上扩展。线性单元参数（c）之一随着压力的增加而经过最小值。分子内键的长度仅随压力而略有变化，但二面角和扭转角的变化非常大。测定了分子间氢键NH ... O和OH ... O的可压缩性。 NH ... O键的可压缩性比OH ... O键的略高。详细分析了结构变形的各向异性，涉及压力引起的分子构象变化，氢键网络的压缩以及褶皱片中分子彼此之间的取向变化在结构上。计算Dirichlet域是为了分析氢键合环的质心和苯环的质心在压力下的相对位移。

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