Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chloro-phen-yl)-7-hy-droxy-4 H -benzo[1,2- b ]pyran-3-carbo-nitrile

The benzo-pyran ring of the title com-pound, C H ClN O , is planar [maximum deviation = 0.079 (2) Å] and is almost perpendicular to the chloro-phenyl 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 intra-molecular inter-actions. The D...

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Published inActa crystallographica. Section E, Crystallographic communications Vol. 75; no. Pt 11; p. 1638
Main Authors Beemarao, M, Silambarasan, S, Nasser, A Jamal Abdul, Purushothaman, M, Ravichandran, K
Format Journal Article
LanguageEnglish
Published England 01.11.2019
Subjects
hydrogen bonding
Hirshfeld surface analysis
pyran
density functional theory
crystal structure
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Summary:The benzo-pyran ring of the title com-pound, C H ClN O , is planar [maximum deviation = 0.079 (2) Å] and is almost perpendicular to the chloro-phenyl 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 intra-molecular inter-actions. The DFT/B3LYP/6-311G(d,p) method was used to determine the HOMO-LUMO energy levels. The mol-ecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the inter-molecular inter-actions in the mol-ecule.
ISSN:2056-9890
2056-9890