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

The asymmetric unit of the title compound, C14H11N3O3, consists of two independent molecules having very similar conformations in which the indazole moieties are planar. The independent molecules 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) interactions. © 2018 International Union of Crystallography. All rights reserved.

Authors
Ben-Yahia A.1 , Bakri Y.E. 1, 2 , Lai C.-H.3 , Essassi E.M.1 , Mague J.T.4
Journal
Acta Crystallographica Section E: Crystallographic Communications
Publisher
International Union of Crystallography
Language
English
Pages
1857-1861
Status
Published
Link
External link
DOI
10.1107/S205698901801647X
Volume
74
Year
2018
Organizations
  • 1 Laboratoire de Chimie Organique Hétérocyclique, Centre de Recherche des Sciences des Médicaments, URAC 21, Pôle de Compétence Pharmacochimie, Faculté des Sciences, Université Mohammed v, Av Ibn Battouta, BP 1014, Rabat, Morocco
  • 2 Department of Chemistry, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation
  • 3 Department of Medical Applied Chemistry, Chung Shan Medical University, Taichung, 40241, Taiwan
  • 4 Department of Chemistry, Tulane University, New Orleans, LA 70118, United States
Keywords
crystal structure; hydrogen bonds; indazole; π-stacking
Date of creation
04.02.2019
Date of change
04.02.2019
Short link
https://repository.rudn.ru/en/records/article/record/36572/
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