Crystal structure and Hirshfeld surface analysis of 1-(tert-butylamino)-3-mesitylpropan-2-ol hemihydrate

Khalilov A. N., Khrustalev V. N., Tereshina T. A., AKKURT M., Rzayev R. M., Akobirshoeva A. A., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.78, pp.525-538, 2022 (ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 78
  • Publication Date: 2022
  • Doi Number: 10.1107/s2056989022004297
  • Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
  • Page Numbers: pp.525-538
  • Keywords: crystal structure, 1,2-amino alcohols, hydrogen bonds, C-H center dot center dot center dot pi interactions, Hirshfeld surface analysis
  • Erciyes University Affiliated: Yes

Abstract

The title compound, 2C(16)H(27)NO center dot H2O, crystallizes in the monoclinic P2(1)/c space group with two independent molecules (A and B) in the asymmetric unit. In the crystal, molecules A and B are linked through the water molecules by intermolecular O-H center dot center dot center dot O and O-H center dot center dot center dot 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 center dot center dot center dot pi interactions, generating ribbons along the b-axis direction. The stability of the molecular packaging is ensured by van der Waals interactions between the ribbons. According to the Hirshfeld surface study, H center dot center dot center dot H interactions are the most significant contributors to the crystal packing (80.3% for molecule A and 84.8% for molecule B).