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Deciphering unusually large modulations in two related organic hydroxy channel structures
Article de revue scientifique   Open Access   Avec comité de lecture

Deciphering unusually large modulations in two related organic hydroxy channel structures

Arie van der Lee, Ioan Stroia, Li-Bo Huang, Erol Licsandru, Istvan Kocsis, Mihail Deleanu, Christian Hübschle, Mihail Barboiu et Olivier Pérez
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-...], Vol.82(4), p.375-390
10/06/2026

Résumé

modulation strength modulated structure modulated structure organic structure Lissajous representation modulation strength modulation strength. Lissajous representation organic structure
The incommensurately modulated structures of two related organic hydroxy-channel compounds [( R )-1-(1,3-dihydroxypropan-2-yl)-3-(octan-2-yl)urea, 1 ; 1-(1,3-dihydroxypropan-2-yl)-3-octylurea, 2 ] have been determined and compared to the structure of a non-modulated reference compound [( R )-bis-3-(octan-2-yl)urea, 3 ] lacking hydroxy-channel forming groups. The origin of the modulation is explored through the competition between strong orthogonal urea–urea and hydroxy–hydroxy interactions, though this competition may not be a prerequisite for modulation. Notably, the modulation in these two compounds is unusually pronounced, as shown by the first-order satellite reflections exhibiting intensities comparable to those of the main reflections. This observation is contextualized by comparing the relative intensity differences between main and satellite reflections in a benchmark set of 117 modulated structures. Additionally, an alternative graphical method is introduced to visualize structural modulation within the basic unit cell. This method combines a conventional ball-and-stick representation of the average structure with Lissajous curves that map the spatial modulation onto the unit cell. The curves are color-coded according to the modulation t -parameter, enabling immediate visualization of in-phase and out-of-phase individual modulation displacements.

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