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Articles by Rafael Barbas
Crystallographic and Computational Analysis of Oxyma B Cocrystals with Nitrogen-Containing Coformers: The Relevant Role of n → π* Interactions in Their Diverse Supramolecular Architectures
1. Introduction Click to copy section linkSection link copied! Oximes (RR’C = NOH) represent a multifunctional class of organic compounds with a wide range of commercial applications. They are widely used in pharmaceuticals, natural products, heterocycles, and polymer industries. (1) Within oximes family, Oxyma-Pure and its derivatives constitute an important subclass, particularly noted for their use as coupling additives in peptide synthesis.
Interplay of Hydrogen Bonding and π-Stacking Interactions in the Solid-State Architecture of Pranoprofen: Insights from X-ray Crystallography and Computational Analyses
Interplay of Hydrogen Bonding and π-Stacking Interactions in the Solid-State Architecture of Pranoprofen: Insights from X-ray Crystallography and Computational Analyses We report the crystal structure of the anhydrous form of pranoprofen, a valuable non-steroidal anti-inflammatory drug, solved by direct space methodologies from Synchrotron X-Ray Powder Diffraction Data.
New salt-solvates of Mirabegron: a combined experimental and computational study
New salt-solvates of Mirabegron: a combined experimental and computational study† A comprehensive combined virtual and experimental multicomponent solid-form screening has been carried out for Mirabegron, a therapeutic agent widely prescribed for interstitial cystitis and bladder pain syndrome. This systematic approach resulted in the identification and structural elucidation of three novel salt/solvate forms using single-crystal X-ray diffraction (SCXRD).
An Experimental and Computational Investigation of the Elusive Anhydrous form of Oxyma-B
An Experimental and Computational Investigation of the Elusive Anhydrous form of Oxyma-B We report the crystal structure of the anhydrous form of Oxyma-B, a relevant racemization suppressor for peptide synthesis, solved by direct space methodologies from X-Ray Powder Diffraction Data. The structure had remained elusive since only monohydrate crystals are readily obtained from slow crystal growth experiments.
Combined computational/experimental investigation of new cocrystals of the drug bosentan
Combined computational/experimental investigation of new cocrystals of the drug bosentan† Rafael Barbas, a Anna Portell,a Christopher A. Hunter, b Rafel Prohens *a and Antonio Frontera *c Abstract We report the discovery of new cocrystals of bosentan, a drug used in the treatment of pulmonary artery hypertension, with succinic acid, resorcinol, and 4-hydroxybenzoic acid through a combined virtual/experimental cocrystal screening.
Crystal engineering of nutraceutical phytosterols: new cocrystal solid solutions
Crystal engineering of nutraceutical phytosterols: new cocrystal solid solutions† A cocrystal screening conducted with solid solutions of three phytosterols (β-sitosterol, campesterol and stigmasterol) and a set of coformers with strong hydrogen bond donors reveals that multicomponent solid solutions are preferentially formed instead of pure cocrystals and are much enriched with β-sitosterol with respect to stigmasterol, a natural product with cytotoxicity concerns.
H-Bonded anion-anion complexes in fentanyl citrate polymorphs and solvates
R. Barbas, R. Prohens, A. Bauzá, A. Franconetti and A. Frontera, Chem. Commun., 2019, Advance Article , DOI: 10.1039/C8CC09028A If you are not the author of this article and you wish to reproduce material from it in a third party non-RSC publication you must formally request permission using Copyright Clearance Center. Go to our Instructions for using Copyright Clearance Center page for details.
H-bonded anion-anion complexes in fentanyl citrate polymorphs and solvates
R. Barbas, R. Prohens, A. Bauza, A. Franconetti and A. Frontera, Chem. Commun., 2018, Accepted Manuscript , DOI: 10.1039/C8CC09028A If you are not the author of this article and you wish to reproduce material from it in a third party non-RSC publication you must formally request permission using Copyright Clearance Center. Go to our Instructions for using Copyright Clearance Center page for details.
Assembling the Puzzle of Apixaban Solid Forms
An in-depth analysis of the solid forms of the anticoagulant drug Apixaban (APX) has been conducted to sort out the confusion in the scientific and patent literature regarding the solid forms landscape. The nomenclature employed and the accompanying characterization data are often unclear and incomplete, leading to a situation in which apparently the same form has been reported by different authors or claimed by different inventors.
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