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

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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.525-529, 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.525-529
  • Keywords: crystal structure, 1,2-amino alcohols, hydrogen bonds, C-H center dot center dot center dot pi interactions, Hirshfeld surface analysis
  • Kayseri University Affiliated: No


© 2022 International Union of Crystallography. All rights reserved.The title compound, 2C16H27NO·H2O, crystallizes in the monoclinic P21/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⋯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 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⋯H interactions are the most significant contributors to the crystal packing (80.3% for molecule A and 84.8% for molecule B).