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A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
Two new crystalline salts, namely, hypoxanthinium bromide monohydrate, C(5)H(5)N(4)O(+)·Br(−)·H(2)O (I) and xanthinium bromide monohydrate, C(5)H(5)N(4)O(2) (+)·Br(−)·H(2)O (II), were synthesized and characterized by single-crystal X-ray diffraction technique and Hirshfeld surface analysis. The hypo...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9431788/ https://www.ncbi.nlm.nih.gov/pubmed/36072131 http://dx.doi.org/10.1107/S2056989022005278 |
Sumario: | Two new crystalline salts, namely, hypoxanthinium bromide monohydrate, C(5)H(5)N(4)O(+)·Br(−)·H(2)O (I) and xanthinium bromide monohydrate, C(5)H(5)N(4)O(2) (+)·Br(−)·H(2)O (II), were synthesized and characterized by single-crystal X-ray diffraction technique and Hirshfeld surface analysis. The hypoxanthinium and xanthinium cations in salts I and II are both in the oxo-N(9)–H tautomeric form. The crystal packing of the two salts is governed predominantly by N–H⋯O, N–H⋯Br, C–H⋯Br and O–H⋯Br interactions described by R (2) (3)(9) and R (2) (2)(8) synthons. The crystal packing is also consolidated by carbonyl⋯π interactions between symmetry-related hypoxanthinium (HX(+) ) cations in salt I and xanthinium cations (XA(+) ) in salt II. The combination of all these interactions leads to the formation of wave- and staircase-like architectures in salts I and II, respectively. The largest contributions to the overall Hirshfeld surface are from Br⋯H/H⋯Br contacts (22.3% in I and 25.4% in II) . |
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