Crystal structure of ebastinium 3,5-di\-nitro\-benzoate

Shaibah, Mohammed A. E. and Sagar, B. K. and Yathirajan, H. S. and Kumar, S. Madan and Glidewell, Christopher (2017) Crystal structure of ebastinium 3,5-di\-nitro\-benzoate. Acta Crystallographica Section E, 73 (10). pp. 1513-1516. ISSN 2056-9890

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Ebastine, 4-(benzhydr­yloxy)-1-[4-(4-tert-butyl­phen­yl)-4-oxobut­yl]piperidine, reacts with 3,5-di­nitro­benzoic acid in methanol solution to give the title 1:1 salt, ebastinium 3,5-di­nitro­benzoate, C32H40NO2+·C7H3N2O6−. In the cation, the disubstituted aryl ring exhibits orientational disorder over two sets of atomic sites having occupancies 0.706 (4) and 0.294 (6), with a dihedral angle of 41.2 (5)° between the two orientations: the bulky Ph2CH—O– substituent occupies an axial site on the piperidine ring. The two ions in the selected asymmetric unit are linked by a nearly linear N—H⋯O hydrogen bond and this, in combination with two C—H⋯O hydrogen bonds, links the ions into complex sheets.

Item Type: Article
Uncontrolled Keywords: molecular structure, disorder, conformation, hydrogen bonding, supramolecular assembly, crystal structure
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: C Swapna Library Assistant
Date Deposited: 18 Jun 2019 05:27
Last Modified: 18 Jun 2019 05:27

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