Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate

Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate

In the title compound, C8H9BrN2O2, the C—O—C—C torsion angle between isonicotine and the ethyl group is 180.0 (2)°. Intramolecular N—H...O and C—H...O interactions consolidate the molecular structure. In the crystal, N—H...N interaction form S(5) zigzag chains along [010]. The most significant contr...

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Bibliographic Details
Main Authors: Harish Kumar Mahadevaiah, Harishkumar Shivanna, Anil Kumar Hanumaiah, Devarajegowda Hirehalli Chikkegowda, Palakshamurthy Bandrehalli Siddagangaiah
Format: Article
Language:English
Published: International Union of Crystallography 2024-12-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
hirshfeld surface
dft studies
molecular docking
isonicotinate
Online Access:https://journals.iucr.org/paper?S2056989024010594
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