Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chlorophenyl)-7-hydroxy-4H-benzo[1,2-b]pyran-3-carbonitrile

Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chlorophenyl)-7-hydroxy-4H-benzo[1,2-b]pyran-3-carbonitrile

The benzopyran ring of the title compound, C16H11ClN2O2, is planar [maximum deviation = 0.079 (2) Å] and is almost perpendicular to the chlorophenyl ring [dihedral angle = 86.85 (6)°]. In the crystal, N—H...O, O—H...N, C—H...O and C—H...Cl hydrogen bonds form inter- and intramolecular interactions....

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Bibliographic Details
Main Authors: M. Beemarao, S. Silambarasan, A. Jamal Abdul Nasser, M. Purushothaman, K. Ravichandran
Format: Article
Language:English
Published: International Union of Crystallography 2019-11-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
pyran
hydrogen bonding
hirshfeld surface analysis
density functional theory
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989019013537

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http://scripts.iucr.org/cgi-bin/paper?S2056989019013537

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