Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl-phen-yl)-6-nitro-1H-indazole.

ABSTRACT: The asymmetric unit of the title compound, C₁₄H₁₁N₃O₃, consists of two independent mol-ecules having very similar conformations in which the indazole moieties are planar. The independent mol-ecules are distinguished by small differences in the rotational orientations of the nitro groups. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds form zigzag chains along the b-axis direction. Additional C-H⋯O hydrogen bonds link the chains into layers parallel to (10). These are connected by slipped π-stacking and C-H⋯π(ring) inter-actions.

SUBMITTER: Ben-Yahia A 

PROVIDER: S-EPMC6281119 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature