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.

Авторы
Ben-Yahia A.1 , Bakri Y.E. 1, 2 , Lai C.-H.3 , Essassi E.M.1 , Mague J.T.4
Издательство
International Union of Crystallography
Язык
Английский
Страницы
1857-1861
Статус
Опубликовано
Том
74
Год
2018
Организации
  • 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
Ключевые слова
crystal structure; hydrogen bonds; indazole; π-stacking
Дата создания
04.02.2019
Дата изменения
04.02.2019
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/36572/