Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures

被引:106
作者
Boldyreva, EV
Shakhtschneider, TP
Vasilchenko, MA
Ahsbahs, H
Uchtmann, H
机构
[1] Inst Solid State Chem & Mechanochem SD RAS, Novosibirsk 630128, Russia
[2] Univ Marburg, Dept Mineral, D-35032 Marburg, Germany
[3] Univ Marburg, Dept Phys Chem, Ctr Mat Sci, D-35032 Marburg, Germany
来源
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS | 2000年 / 56卷 / 02期
关键词
D O I
10.1107/S0108768199013634
中图分类号
O6 [化学];
学科分类号
0703 ;
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)/n) 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.
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收藏
页码:299 / 309
页数:11
相关论文
共 49 条
[2]   X-RAY-DIFFRACTION ON SINGLE-CRYSTALS AT HIGH-PRESSURE [J].
AHSBAHS, H .
PROGRESS IN CRYSTAL GROWTH AND CHARACTERIZATION OF MATERIALS, 1987, 14 :263-302
[3]  
AHSBAHS H, 1993, Z KRISTALLOGR S, V7, P3
[4]   Experimental and ab initio MO studies on the IR spectra and structure of 4-hydroxyacetanilide (paracetamol), its oxyanion and dianion [J].
Binev, IG ;
Vassileva-Boyadjieva, P ;
Binev, YI .
JOURNAL OF MOLECULAR STRUCTURE, 1998, 447 (03) :235-246
[5]   Etch pits morphology on p-hydroxyacetanilide single crystals [J].
Boldyrev, VV ;
Vasil'chenko, MA ;
Shakhtshneider, TP ;
Naumov, DY ;
Boldyreva, EV .
SOLID STATE IONICS, 1997, 101 :869-874
[6]  
BOLDYREV VV, 1997, SOLID STATE IONICS, P101
[7]   Distortion of crystal structures of some Co-III ammine complexes .2. Distortion of crystal structures of [Co(NH3)(5)NO2]X-2 (X=Cl, Br) on cooling [J].
Boldyreva, E ;
Kivikoski, J ;
Howard, JAK .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1997, 53 :405-414
[8]   Distortion of crystal structures of some Co-III ammine complexes .1. Distortion of crystal structure of [Co(NH3)(5)NO2]Cl(NO3) on cooling [J].
Boldyreva, E ;
Kivikoski, J ;
Howard, JAK .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1997, 53 :394-404
[9]   PRESSURE-INDUCED LATTICE DISTORTION IN SOME CO(III)-AMMINE COMPLEXES, [CO(NH3)5NO2]XY (XY=CL2, BR2, CL(NO3)) [J].
BOLDYREVA, E ;
AHSBAHS, H ;
UCHTMANN, H .
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1994, 98 (05) :738-745
[10]   Distortion of crystal structures of some CoIII ammine complexes.: III.: Distortion of crystal structure of [Co(NH3)5NO2]Cl2 at hydrostatic pressures up to 3.5 GPa [J].
Boldyreva, EV ;
Naumov, DY ;
Ahsbahs, H .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1998, 54 :798-808