Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol

Manuel Stapf; Wilhelm Seichter; Monika Mazik

doi:10.1107/S2056989020012554

Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol

Acta Crystallogr E Crystallogr Commun. 2020 Sep 25;76(Pt 10):1679-1683. doi: 10.1107/S2056989020012554. eCollection 2020 Oct 1.

Authors

Manuel Stapf¹, Wilhelm Seichter¹, Monika Mazik¹

Affiliation

¹ Technische Universität Bergakademie Freiberg, Leipziger Str. 29, D-09596 Freiberg/Sachsen, Germany.

Abstract

In the title monohydrate compound, 1a, and the methanol solvate compound, 1b, the tri-ethyl-benzene derivative, C₃₅H₅₁N₅O, has three functionalized side arms and three ethyl groups, the former being located on one side of the central benzene ring, while the latter are directed to the opposite side. Both the crystals are constructed of structurally similar dimers of 1:1 host-guest complexes held together by N-H⋯O and O-H⋯N hydrogen bonds, and in 1a additionally by O-H⋯O hydrogen bonds. The structure of 1b contains additional highly disordered solvent mol-ecules. Thus, the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9-18] in PLATON was used to generate a modified data set, in which the contribution of the disordered mol-ecules to the structure amplitudes is eliminated. These solvent mol-ecules are not considered in the reported chemical formula.

Keywords: C—H⋯π and π–π interactions; crystal structures; hydrogen bonding; tripodal molecule.