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Crystals
Special Issues
Co-Crystals: From Discovery to Manufacture
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Co-Crystals: From Discovery to Manufacture

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (20 November 2020) | Viewed by 13434

Special Issue Editors

Dr. Iain Oswald

E-Mail Website
Guest Editor
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, Glasgow, UK
Interests: high-pressure; co-crystallisation; diffraction; pharmaceutical materials; solid-state; polymorphism
Dr. Franziska Emmerling

E-Mail Website
Guest Editor
Federal Institute for Materials Research and Testing (BAM), Richard-Willstätter-Str. 11, 12489 Berlin, Germany
Interests: co-crystallisation; synchrotron; X-ray powder diffraction; nanomaterials; solid-state; polymorphism; mechanochemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue of Crystals will highlight the advances in the field of co-crystallisation from discovery through the methodology of production to the alteration of the physical properties of materials under study. The use of two or more neutral co-formers interacting through intermolecular interactions widens the applicability of the co-crystallisation methodology to industrial challenges, whether they are in the pharmaceutical, agrochemical, food or fine chemicals industries. Underpinning any of this applicability is understanding the fundamental reasons for the formation of co-crystals and showing how these changes to the crystal structure impact on the physical properties. For example, why should some co-crystal phases be unstable and transient? What factors affect the size of the stability region in a ternary phase diagram? Why should some materials form multiple stoichiometric forms whilst others do not? By answering these questions, we move a step closer to our goal of designing, predicting, crystallising (or not in case of amorphous) and manufacturing co-crystals. Being able to have control over this process would enable us to truly realise the potential of these types of systems.  With these goals in mind, we are seeking articles with the theme of co-crystals across the breadth of the discovery to manufacturing pipeline. Do not worry if your co-crystal slips down the continuum to a salt form or if your solid does not want to crystallise—we welcome all multicomponent research.

Dr. Iain Oswald
Dr. Franziska Emmerling
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Multicomponent
  • Co-crystals
  • Physicochemical properties
  • Characterization
  • Diffraction
  • Spectroscopy

Published Papers (4 papers)

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Research

13 pages, 2830 KiB  
Article
Hidden Solvates and Transient Forms of Trimesic Acid
by Martin R. Ward and Iain D. H. Oswald
Crystals 2020, 10(12), 1098; https://doi.org/10.3390/cryst10121098 - 30 Nov 2020
Cited by 9 | Viewed by 3006
Abstract
This article discusses the formation of trimesic acid (TMA) solvates with ethanol, isopropyl alcohol and dimethylformamide via liquid-assisted grinding and slurry experiments. Through the use of X-ray diffraction methods, we highlight the formation of a new ethanol solvate of TMA that completes the [...] Read more.
This article discusses the formation of trimesic acid (TMA) solvates with ethanol, isopropyl alcohol and dimethylformamide via liquid-assisted grinding and slurry experiments. Through the use of X-ray diffraction methods, we highlight the formation of a new ethanol solvate of TMA that completes the series of alcohol solvates observed, a temperature-induced phase transition in the isopropyl alcohol solvate between 233 K and 243 K, and a transient 1:3 solvate with dimethylformamide that mimics a previously identified dimethylsulfoxide solvate. The alcohol structures possess a TMA framework that is geometrically similar where the intermolecular energies between TMA molecules are equivalent. We have observed that increasing the length of the alcohol induces an increase in the distortion of the TMA framework to accommodate the longer alkyl tails. Full article
(This article belongs to the Special Issue Co-Crystals: From Discovery to Manufacture)
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18 pages, 5542 KiB  
Article
Interconvertible Hydrochlorothiazide–Caffeine Multicomponent Pharmaceutical Materials: A Solvent Issue
by Cristóbal Verdugo-Escamilla, Carolina Alarcón-Payer, Antonio Frontera, Francisco Javier Acebedo-Martínez, Alicia Domínguez-Martín, Jaime Gómez-Morales and Duane Choquesillo-Lazarte
Crystals 2020, 10(12), 1088; https://doi.org/10.3390/cryst10121088 - 27 Nov 2020
Cited by 13 | Viewed by 3943
Abstract
The design of new multicomponent pharmaceutical materials that involve different active pharmaceutical ingredients (APIs), e.g., drug-drug cocrystals, is a novel and interesting approach to address new therapeutic challenges. In this work, the hydrochlorothiazide-caffeine (HCT–CAF) codrug and its methanol solvate have been synthesized by [...] Read more.
The design of new multicomponent pharmaceutical materials that involve different active pharmaceutical ingredients (APIs), e.g., drug-drug cocrystals, is a novel and interesting approach to address new therapeutic challenges. In this work, the hydrochlorothiazide-caffeine (HCT–CAF) codrug and its methanol solvate have been synthesized by mechanochemical methods and thoroughly characterized in the solid state by powder and single crystal X-ray diffraction, respectively, as well as differential scanning calorimetry, thermogravimetric analyses and infrared spectroscopy. In addition, solubility and stability studies have also been performed looking for improved physicochemical properties of the codrug. Interestingly, the two reported structures show great similarity, which allows conversion between them. The desolvated HCT–CAF cocrystal shows great stability at 24 h and an enhancement of solubility with respect to the reference HCT API. Furthermore, the contribution of intermolecular forces on the improved physicochemical properties was evaluated by computational methods showing strong and diverse H-bond and π–π stacking interactions. Full article
(This article belongs to the Special Issue Co-Crystals: From Discovery to Manufacture)
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14 pages, 2889 KiB  
Article
Mechanochemical Syntheses of Isostructural Luminescent Cocrystals of 9-Anthracenecarboxylic Acid with two Dipyridines Coformers
by Torvid Feiler, Biswajit Bhattacharya, Adam A. L. Michalchuk, Vincent Schröder, Emil List-Kratochvil and Franziska Emmerling
Crystals 2020, 10(10), 889; https://doi.org/10.3390/cryst10100889 - 1 Oct 2020
Cited by 5 | Viewed by 2734
Abstract
Tuning and controlling the solid-state photophysical properties of organic luminophore are very important to develop next-generation organic luminescent materials. With the aim of discovering new functional luminescent materials, new cocrystals of 9-anthracene carboxylic acid (ACA) were prepared with two different dipyridine coformers: 1,2-bis(4-pyridyl)ethylene [...] Read more.
Tuning and controlling the solid-state photophysical properties of organic luminophore are very important to develop next-generation organic luminescent materials. With the aim of discovering new functional luminescent materials, new cocrystals of 9-anthracene carboxylic acid (ACA) were prepared with two different dipyridine coformers: 1,2-bis(4-pyridyl)ethylene and 1,2-bis(4-pyridyl)ethane. The cocrystals were successfully obtained by both mechanochemical approaches and conventional solvent crystallization. The newly obtained crystalline solids were characterized thoroughly using a combination of single crystal X-ray diffraction, powder X-ray diffraction, Fourier-transform infrared spectroscopy, differential thermal analysis, and thermogravimetric analysis. Structural analysis revealed that the cocrystals are isostructural, exhibiting two-fold interpenetrated hydrogen bonded networks. While the O–H···N hydrogen bonds adopts a primary role in the stabilization of the cocrystal phases, the C–H···O hydrogen bonding interactions appear to play a significant role in guiding the three-dimensional assembly. Both π···π and C–H···π interactions assist in stabilizing the interpenetrated structure. The photoluminescence properties of both the starting materials and cocrystals were examined in their solid states. All the cocrystals display tunable photophysical properties as compared to pure ACA. Density functional theory simulations suggest that the modified optical properties result from charge transfers between the ACA and coformer molecules in each case. This study demonstrates the potential of crystal engineering to design solid-state luminescence switching materials through cocrystallization. Full article
(This article belongs to the Special Issue Co-Crystals: From Discovery to Manufacture)
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14 pages, 3232 KiB  
Article
Cocrystals of Isoniazid with Polyphenols: Mechanochemical Synthesis and Molecular Structure
by Juan Saulo González-González, Ana María Monserrat Martínez-Santiago, Francisco Javier Martínez-Martínez, María José Emparán-Legaspi, Armando Pineda-Contreras, Marcos Flores-Alamo and Héctor García-Ortega
Crystals 2020, 10(7), 569; https://doi.org/10.3390/cryst10070569 - 2 Jul 2020
Cited by 11 | Viewed by 3153
Abstract
Isoniazid is used as anti-tuberculosis drug which possesses functional groups capable of forming hydrogen bonds. A series of cocrystals of isoniazid (INH) with polyphenolic coformers such as catechol (CAT), orcinol (ORC), 2-methylresorcinol (MER), pyrogallol (PYR), and phloroglucinol (PLG) were prepared by solvent-assisted grinding. [...] Read more.
Isoniazid is used as anti-tuberculosis drug which possesses functional groups capable of forming hydrogen bonds. A series of cocrystals of isoniazid (INH) with polyphenolic coformers such as catechol (CAT), orcinol (ORC), 2-methylresorcinol (MER), pyrogallol (PYR), and phloroglucinol (PLG) were prepared by solvent-assisted grinding. Powder cocrystals were characterized by infrared (IR) spectroscopy and X-ray powder diffraction. The crystal structure of the cocrystals revealed the unexpected hydration of the INH-MER cocrystal and the preference of the (phenol) O–H∙∙∙N (pyridine) and (terminal) N-H∙∙∙O (phenol) heterosynthons in the stabilization of the structures. The supramolecular architecture of the cocrystals is affected by the conformation and the substitution pattern of the hydroxyl groups of the polyphenols. Full article
(This article belongs to the Special Issue Co-Crystals: From Discovery to Manufacture)
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