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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 ?-stacking and C-H??(ring) inter-actions.

SUBMITTER: Ben-Yahia A

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

REPOSITORIES: biostudies-literature

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

Ben-Yahia Ali A El Bakri Youness Y Lai Chin-Hung CH Essassi El Mokhtar EM Mague Joel T JT

Acta crystallographica. Section E, Crystallographic communications 20181122 Pt 12

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 parall ...[more]

PMID: 30574388

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