Deciphering unusually large modulations in two related organic hydroxy channel structures

Abstract

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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BibTeX RIS

BibTeX

@article{lee2026deciphering,
  title = {{Deciphering unusually large modulations in two related organic hydroxy channel structures}},
  author = {Arie van der Lee and Ioan Stroia and Li-Bo Huang and Erol Licsandru and Istvan Kocsis and Mihail Deleanu and Christian Hübschle and Mihail Barboiu and Olivier Pérez},
  journal = {Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-...]},
  year = {2026},
  month = jun,
  doi = {10.1107/s2052520626004932},
  url = {https://hal.umontpellier.fr/hal-05756485v1},
  note = {CC BY 4.0},
}

RIS

TY  - JOUR
TI  - Deciphering unusually large modulations in two related organic hydroxy channel structures
AU  - Arie van der Lee
AU  - Ioan Stroia
AU  - Li-Bo Huang
AU  - Erol Licsandru
AU  - Istvan Kocsis
AU  - Mihail Deleanu
AU  - Christian Hübschle
AU  - Mihail Barboiu
AU  - Olivier Pérez
PY  - 2026
DA  - 2026/06/10
JO  - Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-...]
DO  - 10.1107/s2052520626004932
UR  - https://hal.umontpellier.fr/hal-05756485v1
AB  - 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.
SN  - 2052-5206
SN  - 2052-5206
ER  -

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