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

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Shaibah_2020_ActaCrystal_veryshort_VoR_CCBY.pdf (905.9Kb)
Date
10/2020
Author
Shaibah, Mohammed A. E.
Kavitha, Channappa N.
Yathirajan, Hemmige S.
Foro, Sabine
Glidewell, Christopher
Keywords
Clozapine
Crystal structure
Molecular conformation
Hydrogen bonding
Very short hydrogen bonds
Supramolecular assembly
QD Chemistry
DAS
Metadata
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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.
Citation
Shaibah , M A E , Kavitha , C N , Yathirajan , H S , Foro , S & Glidewell , C 2020 , ' A very short O—H···O hydrogen bond in the structure of clozapinium hydrogen bis­­(3,5-di­nitro­benzoate) ' , Acta Crystallographica Section E , vol. 76 , no. 10 , pp. 1629-1633 . https://doi.org/10.1107/S2056989020012268
Publication
Acta Crystallographica Section E
Status
Peer reviewed
DOI
https://doi.org/10.1107/S2056989020012268
ISSN
2056-9890
Type
Journal article
Rights
Copyright © 2020 The Author(s). This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
Description
Funding: HSY is grateful to the UGC, New Delhi, for the award of a BSR Faculty Fellowship for three years.
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  • University of St Andrews Research
URI
http://hdl.handle.net/10023/20778

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