Abstract
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-HO hydrogen bond [NO = 2.697 (11) Å]. These units interact via weaker C-HO and C-Hπ contacts to form layers lying parallel to the bc plane. The hydrogen fumarate anions are linked by a very short O-HO hydrogen bond [OO = 2.5402 (17) Å], augmented by weak C-HO contacts into pairs of R 2 2(6) ring motifs to form chains that extend parallel to the b-axis direction. Comparisons to similar crystal structures are presented.
| Original language | English |
|---|---|
| Pages (from-to) | 916-921 |
| Number of pages | 6 |
| Journal | Acta Crystallographica Section E: Crystallographic Communications |
| Volume | 78 |
| DOIs | |
| State | Published - Sep 1 2022 |
Bibliographical note
Publisher Copyright:© 2022 Priyanka et al.
Funding
PP thanks the B. N. M. Institute of Technology, Bangalore, India for research facilities. The D8 Venture diffractometer was funded by the NSF (MRI CHE1625732), and by the University of Kentucky.
| Funders | Funder number |
|---|---|
| National Science Foundation Arctic Social Science Program | MRI CHE1625732 |
| National Science Foundation Arctic Social Science Program | |
| University of Kentucky |
Keywords
- crystal structure
- disorder
- ebastine
- hydrogen fumarate
- pseudo-merohedral twinning
ASJC Scopus subject areas
- General Chemistry
- General Materials Science
- Condensed Matter Physics