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Crystal structure and Hirshfeld surface analysis of (E)-4-chloro-N-{2-[2-(4-nitrobenzylidene)hydrazin-1-yl]-2-oxoethyl}benzenesulfonamideN,N-dimethylformamide monosolvate

Purandara, H. ; Foro, S. ; Thimme Gowda, B. (2018):
Crystal structure and Hirshfeld surface analysis of (E)-4-chloro-N-{2-[2-(4-nitrobenzylidene)hydrazin-1-yl]-2-oxoethyl}benzenesulfonamideN,N-dimethylformamide monosolvate.
In: Acta Crystallographica Section E Crystallographic Communications, 74 (3), pp. 394-399. International Union of Crystallography, ISSN 2056-9890,
DOI: 10.1107/S205698901800292X,
[Article]

Abstract

The asymmetric unit of the title compound, C15H13ClN4O5S-C3H7NO, contains one molecule each of the Schiff base and the solvent dimethylformamide. The hydrazone group adopts an E configuration about the C=N bond. The dihedral angle between the two aromatic rings is 86.58 (2). In the crystal, pairs of N H center dot center dot center dot O hydrogen bonds between centrosymmetrically related molecules generates rings with an R(2)2(10) graph -set motif. The dimers are further linked via N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds, leading to the formation of R411) ring motifs. C-H center dot center dot center dot pi interactions are also observed. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis, which indicates that the most significant contacts in packing are O center dot center dot center dot H/H center dot center dot center dot O (31.3%), followed by H center dot center dot center dot H (25.4%) and C center dot center dot center dot H/H center dot center dot center dot C(13.0%).

Item Type: Article
Erschienen: 2018
Creators: Purandara, H. ; Foro, S. ; Thimme Gowda, B.
Title: Crystal structure and Hirshfeld surface analysis of (E)-4-chloro-N-{2-[2-(4-nitrobenzylidene)hydrazin-1-yl]-2-oxoethyl}benzenesulfonamideN,N-dimethylformamide monosolvate
Language: English
Abstract:

The asymmetric unit of the title compound, C15H13ClN4O5S-C3H7NO, contains one molecule each of the Schiff base and the solvent dimethylformamide. The hydrazone group adopts an E configuration about the C=N bond. The dihedral angle between the two aromatic rings is 86.58 (2). In the crystal, pairs of N H center dot center dot center dot O hydrogen bonds between centrosymmetrically related molecules generates rings with an R(2)2(10) graph -set motif. The dimers are further linked via N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds, leading to the formation of R411) ring motifs. C-H center dot center dot center dot pi interactions are also observed. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis, which indicates that the most significant contacts in packing are O center dot center dot center dot H/H center dot center dot center dot O (31.3%), followed by H center dot center dot center dot H (25.4%) and C center dot center dot center dot H/H center dot center dot center dot C(13.0%).

Journal or Publication Title: Acta Crystallographica Section E Crystallographic Communications
Journal volume: 74
Number: 3
Publisher: International Union of Crystallography
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Structure Research
Date Deposited: 14 Sep 2020 07:15
DOI: 10.1107/S205698901800292X
Official URL: https://doi.org/10.1107/S205698901800292X
Additional Information:

HP thanks the Department of Science and Technology, Government of India, New Delhi, for a research fellowship under its INSPIRE Program. BTG thanks the University Grants Commission, Government of India, New Delhi, for a special grant under UGC-BSR one-time grant to faculty.

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