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Tetra-n-butyl­ammonium orotate monohydrate: knowledge-based comparison of the results of accurate and lower-resolution analyses and a non-routine disorder refinement

AuthorsAra, Irene ; Basdouri, Zeineb; Falvello, Larry R.; Graia, Mohsen; Guerra, Pablo ; Tomás, Milagros
KeywordsCrystal structure
Hydro­phobic–hydro­philic mol­ecular ion pair
Hirshfeld surface analysis
Knowledge-based analysis
Mogul geometry check
Issue Date2019
PublisherInternational Union of Crystallography
CitationActa Crystallographica Section E: Crystallographic Communications 75(11): 1632-1637 (2019)
AbstractThe title hydrated mol­ecular salt (systematic name: tetra-n-butyl­ammonium 2,6-dioxo-1,2,3,6-tetra­hydro­pyrimidine-4-carboxyl­ate monohydrate), C16H36N+·C5H3N2O4 −·H2O, crystallizes with N—H⋯O and O—H⋯O hydrogen-bonded double-stranded anti­parallel ribbons consisting of the hydro­philic orotate monoanions and water mol­ecules, separated by the bulky hydro­phobic cations. The hydro­phobic and hydro­philic regions of the structure are joined by weaker non-classical C—H⋯O hydrogen bonds. An accurate structure analysis conducted at T = 100 K is compared to a lower-resolution less accurate determination using data measured at T = 295 K. The results of both analyses are evaluated using a knowledge-based approach, and it is found that the less accurate room-temperature structure analysis provides geometric data that are similar to those derived from the accurate low-temperature analysis, with both sets of results consistent with previously analyzed structures. A minor disorder of one methyl group in the cation at low temperature was found to be slightly more complex at room temperature; while still involving a minor fraction of the structure, the disorder at room temperature was found to require a non-routine treatment, which is described in detail.
Publisher version (URL)https://doi.org/10.1107/S2056989019013380
Appears in Collections:(ISQCH) Artículos
(ICMA) Artículos
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