Crystal structure and Hirshfeld surface analysis of 1-(tert-butyl-amino)-3-mesitylpropan-2-ol hemi-hydrate

Ali N Khalilov; Victor N Khrustalev; Tatiana A Tereshina; Mehmet Akkurt; Rovnag M Rzayev; Anzurat A Akobirshoeva; İbrahim G Mamedov

doi:10.1107/S2056989022004297

Crystal structure and Hirshfeld surface analysis of 1-(tert-butyl-amino)-3-mesitylpropan-2-ol hemi-hydrate

Acta Crystallogr E Crystallogr Commun. 2022 Apr 28;78(Pt 5):525-529. doi: 10.1107/S2056989022004297. eCollection 2022 May 1.

Authors

Ali N Khalilov^{1

2}, Victor N Khrustalev^{3

4}, Tatiana A Tereshina³, Mehmet Akkurt⁵, Rovnag M Rzayev¹, Anzurat A Akobirshoeva⁶, İbrahim G Mamedov²

Affiliations

¹ "Composite Materials" Scientific Research Center, Azerbaijan State Economic University (UNEC), H. Aliyev str. 135, Az 1063, Baku, Azerbaijan.
² Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az 1148, Baku, Azerbaijan.
³ Peoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St. 6, Moscow, 117198, Russian Federation.
⁴ N. D. Zelinsky Institute of Organic Chemistry RAS, Leninsky Prosp. 47, Moscow, 119991, Russian Federation.
⁵ Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.
⁶ Acad. Sci. Republ. Tadzhikistan, Kh. Yu. Yusufbekov Pamir Biol Inst, 1 Kholdorova St, Khorog 736002, Gbao, Tajikistan.

Abstract

The title compound, 2C₁₆H₂₇NO·H₂O, crystallizes in the monoclinic P2₁/c space group with two independent mol-ecules (A and B) in the asymmetric unit. In the crystal, mol-ecules A and B are linked through the water mol-ecules by inter-molecular O-H⋯O and O-H⋯N hydrogen bonds, producing chains along the b-axis direction. These chains are linked with neighboring chains parallel to the (103) plane via C-H⋯π inter-actions, generating ribbons along the b-axis direction. The stability of the mol-ecular packaging is ensured by van der Waals inter-actions between the ribbons. According to the Hirshfeld surface study, H⋯H inter-actions are the most significant contributors to the crystal packing (80.3% for mol-ecule A and 84.8% for mol-ecule B).

Keywords: 1,2-amino alcohols; C—H⋯π interactions; Hirshfeld surface analysis; crystal structure; hydrogen bonds.

Grants and funding

This work was supported by Baku State University and the Ministry of Science and Higher Education of the Russian Federation [award No. 075–03–2020-223 (FSSF-2020–0017)].