Crystal structure, Hirshfeld surface analysis, intermolecular interaction energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1H)-one

Crystal structure, Hirshfeld surface analysis, intermolecular interaction energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1H)-one

In the title molecule, C7H7N3O, the pyrimidine ring is essentially planar, with the propynyl group rotated out of this plane by 15.31 (4)°. In the crystal, a tri-periodic network is formed by N—H...O, N—H...N and C—H...O hydrogen-bonding and slipped π–π stacking interactions, leading to narrow chann...

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Bibliographic Details
Main Authors: Mouad Lahyaoui, Amal Haoudi, Badr Eddine Kartah, Ahmed Mazzah, Tuncer Hökelek, Joel T. Mague, Youssef Kandri Rodi, Nada Kheira Sebbar
Format: Article
Language:English
Published: International Union of Crystallography 2023-12-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
amino group
hydrogen bonding
heterocyclic compound
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989023009933

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http://scripts.iucr.org/cgi-bin/paper?S2056989023009933

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