Synthesis and crystal structure of ebastinium hydrogen fumarate

Priyanka, P. and Jayanna, B. K. and Kiran Kumar, H. and Vinaya and Divakara, T. R. and Yathirajan, H. S. and Parkin, Sean (2022) Synthesis and crystal structure of ebastinium hydrogen fumarate. Acta Crystallographica Section E, 78 (9). pp. 916-921. ISSN 2056-9890

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The structure of ebastinium hydrogen fumarate {systematic name: 1-[4-(4-tert-butyl­phen­yl)-4-oxobut­yl]-4-(di­phenyl­meth­oxy)piperidin-1-ium (E)-3-carb­oxy-1-hy­droxy­prop-2-en-1-olate}, C32H40NO2+·C4H3O4−, a 1:1 salt formed in the reaction between ebastine and fumaric acid is presented. All examined crystals were found to be twinned by pseudo-merohedry. The structure is extensively disordered, with over half (20 out of 35) its non-hydrogen atoms modelled as lying over two sets of sites. In the crystal, cation–anion pairs are linked by a strong N—H⋯O hydrogen bond [N⋯O = 2.697 (11) Å]. These units inter­act via weaker C—H⋯O and C—H⋯π contacts to form layers lying parallel to the bc plane. The hydrogen fumarate anions are linked by a very short O—H⋯O hydrogen bond [O⋯O = 2.5402 (17) Å], augmented by weak C—H⋯O contacts into pairs of R22(6) ring motifs to form chains that extend parallel to the b-axis direction. Comparisons to similar crystal structures are presented.

Item Type: Article
Uncontrolled Keywords: crystal structure, ebastine, hydrogen fumarate, pseudo-merohedral twinning, disorder
Subjects: C Chemical Science > Chemistry
Depositing User: C Swapna Library Assistant
Date Deposited: 22 Aug 2022 05:41
Last Modified: 02 Sep 2022 05:15

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