Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Sathya, Udhayasuriyan, Nirmalram, Jeyaraman Selvaraj, Gomathi, Sundaramoorthy, Dhivya, Durairaj, Jegan Jennifer, Samson, Abdul Razak, Ibrahim
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
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
_version_ 1784780151442112512
author Sathya, Udhayasuriyan
Nirmalram, Jeyaraman Selvaraj
Gomathi, Sundaramoorthy
Dhivya, Durairaj
Jegan Jennifer, Samson
Abdul Razak, Ibrahim
author_facet Sathya, Udhayasuriyan
Nirmalram, Jeyaraman Selvaraj
Gomathi, Sundaramoorthy
Dhivya, Durairaj
Jegan Jennifer, Samson
Abdul Razak, Ibrahim
author_sort Sathya, Udhayasuriyan
collection PubMed
description 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) .
format Online
Article
Text
id pubmed-9431788
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-94317882022-09-06 A study of the crystal structures, supra­molecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine Sathya, Udhayasuriyan Nirmalram, Jeyaraman Selvaraj Gomathi, Sundaramoorthy Dhivya, Durairaj Jegan Jennifer, Samson Abdul Razak, Ibrahim Acta Crystallogr E Crystallogr Commun Research Communications 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) . International Union of Crystallography 2022-05-20 /pmc/articles/PMC9431788/ /pubmed/36072131 http://dx.doi.org/10.1107/S2056989022005278 Text en © Sathya et al. 2022 https://creativecommons.org/licenses/by/4.0/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.
spellingShingle Research Communications
Sathya, Udhayasuriyan
Nirmalram, Jeyaraman Selvaraj
Gomathi, Sundaramoorthy
Dhivya, Durairaj
Jegan Jennifer, Samson
Abdul Razak, Ibrahim
A study of the crystal structures, supra­molecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
title A study of the crystal structures, supra­molecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
title_full A study of the crystal structures, supra­molecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
title_fullStr A study of the crystal structures, supra­molecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
title_full_unstemmed A study of the crystal structures, supra­molecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
title_short A study of the crystal structures, supra­molecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
title_sort study of the crystal structures, supra­molecular patterns and hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9431788/
https://www.ncbi.nlm.nih.gov/pubmed/36072131
http://dx.doi.org/10.1107/S2056989022005278
work_keys_str_mv AT sathyaudhayasuriyan astudyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine
AT nirmalramjeyaramanselvaraj astudyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine
AT gomathisundaramoorthy astudyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine
AT dhivyadurairaj astudyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine
AT jeganjennifersamson astudyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine
AT abdulrazakibrahim astudyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine
AT sathyaudhayasuriyan studyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine
AT nirmalramjeyaramanselvaraj studyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine
AT gomathisundaramoorthy studyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine
AT dhivyadurairaj studyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine
AT jeganjennifersamson studyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine
AT abdulrazakibrahim studyofthecrystalstructuressupramolecularpatternsandhirshfeldsurfacesofbromidesaltsofhypoxanthineandxanthine