Crystal structure and Hirshfeld surface analysis of 6-[4-(1-cyclohexyl-1<i>H</i>-tetrazol-5-yl)butoxy]-8-nitro-3,4-dihydroquinolin-2(1<i>H</i>)-one

The crystal structure of 6-[4-(1-cyclo-hexyl-1<i>H</i>-tetra-zol-5-yl)but-oxy]-8-nitro-3,4-di-hydro-quinolin-2(1<i>H</i>)-one, C<sub>20</sub>H<sub>26</sub>N<sub>6</sub>O<sub>4</sub> (<b>I</b>), was characterized by single-crystal X-ray diffraction. The primary focus was to establish the position of the nitro group, the mol-ecular conformation, and the role of inter-molecular inter-actions towards the crystal packing of <b>I</b>. The crystalline structure is mainly consolidated by π-π, C-H⋯O, C-H⋯N, N⋯C(π) and O⋯C(π) inter-actions. The contributions of different inter-actions towards the crystal packing were further analyzed using Hirshfeld surface and fingerprint plots.

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Journal
Acta Crystallographica Section E Crystallographic Communications
Published
2025-03-04
DOI
https://doi.org/10.1107/s2056989025001793
Primary Topic
Synthesis of Tetrazole Derivatives
Type
article
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Crystal structure and Hirshfeld surface analysis of 6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-8-nitro-3,4-dihydroquinolin-2(1H)-one

Balachandar Selvakumar, Deepak Chopra, Arnab Dutta, Yogesh Dhasmana et al.
Acta Crystallographica Section E Crystallographic Communications
Synthesis of Tetrazole Derivatives
article

Crystal structure and Hirshfeld surface analysis of 6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-8-nitro-3,4-dihydroquinolin-2(1H)-one

Balachandar Selvakumar, Deepak Chopra, Arnab Dutta, Yogesh Dhasmana, T. P. Mohan
article en

Abstract

The crystal structure of 6-[4-(1-cyclo-hexyl-1<i>H</i>-tetra-zol-5-yl)but-oxy]-8-nitro-3,4-di-hydro-quinolin-2(1<i>H</i>)-one, C<sub>20</sub>H<sub>26</sub>N<sub>6</sub>O<sub>4</sub> (<b>I</b>), was characterized by single-crystal X-ray diffraction. The primary focus was to establish the position of the nitro group, the mol-ecular conformation, and the role of inter-molecular inter-actions towards the crystal packing of <b>I</b>. The crystalline structure is mainly consolidated by π-π, C-H⋯O, C-H⋯N, N⋯C(π) and O⋯C(π) inter-actions. The contributions of different inter-actions towards the crystal packing were further analyzed using Hirshfeld surface and fingerprint plots.

Acta Crystallographica Section E Crystallographic CommunicationsVol. 81(4)
Indian Institute of Science Education and Research, Bhopal (IN)
Openalex Percentile: Top 97%
Synthesis of Tetrazole Derivatives
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Crystal structure and Hirshfeld surface analysis of 6-[4-(1-cyclohexyl-1<i>H</i>-tetrazol-5-yl)butoxy]-8-nitro-3,4-dihydroquinolin-2(1<i>H</i>)-one — Balachandar Selvakumar, Deepak Chopra, et al. · Acta Crystallographica Section E Crystallographic Communications (2025) | TGRS Research Map | TGRS