Crystallisation of organic materials from the solution phase: a molecular, synthonic and crystallographic perspective

N Anuar, SN Yusop, KJ Roberts - Crystallography Reviews, 2022 - Taylor & Francis
The fundamental crystal science underpinning the industrial crystallisation of organic
materials is reviewed from molecular, intermolecular (synthonic) and crystallographic …

Influence of Solvent Composition on the Crystal Morphology and Structure of p-Aminobenzoic Acid Crystallized from Mixed Ethanol and Nitromethane Solutions

I Rosbottom, CY Ma, TD Turner… - Crystal Growth & …, 2017 - ACS Publications
The crystallization of α-p-aminobenzoic acid (p ABA) from mixed solutions in ethanol (EtOH)
and nitromethane (NMe) is reported. From solutions with compositions> 60 wt% NMe, the …

Synthonic modeling of quercetin and its hydrates: Explaining crystallization behavior in terms of molecular conformation and crystal packing

P Klitou, I Rosbottom, E Simone - Crystal Growth & Design, 2019 - ACS Publications
Hydrated structures of a specific compound can often have different physiochemical
properties compared to the anhydrous form. Therefore, being able to predict and understand …

Preparation, crystal structure, luminescence and Hirshfeld surface of hydroxynaphthene-based compounds

YL Wang, YX Hou, HY Ji, QQ Wang, GM Tang… - Journal of Molecular …, 2023 - Elsevier
To explore the new luminescent materials, two compounds based on hydroxynaphthene
group have been prepared. Compound 2 was synthesized through the esterification of …

The structural pathway from its solvated molecular state to the solution crystallisation of the α-and β-polymorphic forms of para amino benzoic acid

I Rosbottom, TD Turner, CY Ma, RB Hammond… - Faraday …, 2022 - pubs.rsc.org
Para amino benzoic acid (PABA) has two well-characterised α-and β-polymorphic forms
and, whilst both crystallise in the monoclinic space group P21/n, they have quite different …

Predicting the Strength of Cohesive and Adhesive Interparticle Interactions for Dry Powder Inhalation Blends of Terbutaline Sulfate with α-Lactose Monohydrate

CY Ma, TTH Nguyen, P Gajjar, ID Styliari… - Molecular …, 2023 - ACS Publications
Grid-based systematic search methods are used to investigate molecule–molecule,
molecule–surface, and surface–surface contributions to interparticle interactions in order to …

Examination of inequivalent wetting on the crystal habit surfaces of RS-ibuprofen using grid-based molecular modelling

I Rosbottom, JH Pickering, B Etbon… - Physical Chemistry …, 2018 - pubs.rsc.org
Synthonic engineering tools, including grid-based searching molecular modelling, are
applied to investigate the wetting interactions of the solute and four crystallisation solvents …

Non-covalent interactions towards 2-(4-(2, 2-dicyanovinyl) benzylidene) malononitrile packing polymorphism due to solvent effect. Experimental and theoretical …

AE Castillo, E Pérez-Gutiérrez, P Ceballos… - Journal of Molecular …, 2023 - Elsevier
Abstract Two polymorphs of 2-(4-(2, 2-dicyanovinyl) benzylidene) malononitrile (I) were
obtained by slow evaporation in acetone (Ia) and acetonitrile (Ib). These two polymorphic …

[HTML][HTML] Structure, Morphology and Surface Properties of α-Lactose Monohydrate in Relation to its Powder Properties

TTH Nguyen, CY Ma, ID Styliari, P Gajjar… - Journal of …, 2024 - Elsevier
The particulate properties of α-lactose monohydrate (αLMH), an excipient and carrier for
pharmaceuticals, is important for the design, formulation and performance of a wide range of …

Automated In Silico Energy Mapping of Facet-Specific Interparticle Interactions

AA Moldovan, RY Penchev, RB Hammond… - Crystal Growth & …, 2021 - ACS Publications
Particle–particle interactions impact the processability and performance of drug products.
Faceted particulates exhibit distinct surface chemistries that affect their adhesion, causing …