Abstract
In the title salt {systematic name: 4-[6-chloro-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-10-yl]-1-methylpiperazin-1-ium
3,5-dinitrobenzoate–3,5-dinitrobenzic acid (1/1)}, C18H20ClN4+·C7H3N2O6−·C7H4N2O6,
there is a very short, asymmetric, O—H···O hydrogen bond [O···O =
2.453 (3) Å] within the anion. The oxygen atoms of one of the nitro
groups of the anion are disordered over two sets of sites having
occupancies of 0.56 (3) and 0.44 (3). The fused tricyclic portion of the
cation adopts a butterfly conformation, with a dihedral angle of
45.59 (6)° between the planes of the two aryl rings. In the crystal, a
combination of O—H···O, N—H⋯O and C—H···O hydrogen bonds links the component
species into a three-dimensional framework. Comparisons are made with
the structures of some related compounds.
Original language | English |
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Pages (from-to) | 1629-1633 |
Number of pages | 5 |
Journal | Acta Crystallographica Section E |
Volume | 76 |
Issue number | 10 |
Early online date | 11 Sept 2020 |
DOIs | |
Publication status | Published - Oct 2020 |
Keywords
- Clozapine
- Crystal structure
- Molecular conformation
- Hydrogen bonding
- Very short hydrogen bonds
- Supramolecular assembly
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A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis(3,5-dinitrobenzoate) (dataset)
Glidewell, C. (Creator), Cambridge Crystallographic Data Centre, 2020
https://dx.doi.org/10.5517/ccdc.csd.cc261hb3
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