A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis­­(3,5-di­nitro­benzoate)

Shaibah, Mohammed A. E. and Kavitha, Channappa N. and Yathirajan, H. S. and Foro, Sabine and Glidewell, Christopher (2020) A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis­­(3,5-di­nitro­benzoate). Acta Crystallographica Section E, 76 (10). pp. 1629-1633. ISSN 2056-9890

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Official URL: https://doi.org/10.1107/S2056989020012268

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.

Item Type: Article
Uncontrolled Keywords: clozapine, crystal structure, molecular conformation, hydrogen bonding, very short hydrogen bonds, supramolecular assembly
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: MUL SWAPNA user
Date Deposited: 10 Dec 2020 05:26
Last Modified: 10 Dec 2020 05:26
URI: http://eprints.uni-mysore.ac.in/id/eprint/12131

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