A5079484304- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Crystallography and molecular interactions
- Ionic liquids properties and applications
- Crystal structures of chemical compounds
- Analytical Chemistry and Chromatography
- Synthesis and biological activity
- Synthesis of Organic Compounds
- Field-Flow Fractionation Techniques
- High-pressure geophysics and materials
- Innovative Microfluidic and Catalytic Techniques Innovation
- Spectroscopy and Quantum Chemical Studies
- Climate Change and Health Impacts
- Phase Equilibria and Thermodynamics
- Enzyme Structure and Function
- Metal and Thin Film Mechanics
- Veterinary medicine and infectious diseases
- Diamond and Carbon-based Materials Research
- Analytical chemistry methods development
- Fluorine in Organic Chemistry
- Synthesis and Characterization of Heterocyclic Compounds
- nanoparticles nucleation surface interactions
- Surfactants and Colloidal Systems
- Infection Control and Ventilation
- COVID-19 and healthcare impacts
University of Bristol
2019-2023
At Bristol
2020
Orthocetamol is a regioisomer of the well-known pain medication paracetamol and promising analgesic an anti-arthritic medicament itself. However, orthocetamol cannot be grown as single crystals suitable for X-ray diffraction, so its crystal structure has remained mystery more than century. Here, we report ab-initio determination obtained by 3D electron combining low-dose acquisition method dedicated single-electron detector recording diffracted intensities. The monoclinic, with...
Here, we show that the development of nuclei and subsequent growth a molecular organic crystal system can be induced by electron beam irradiation exploiting radiation chemistry carrier solvent. The technique Liquid Cell Electron Microscopy was used to probe flufenamic acid; current commercialised active pharmaceutical ingredient. This work demonstrates liquid phase microscopy analysis as an essential tool for assessing in their native environment while giving insight into polymorph...
Non-classical crystallisation (NCC) pathways are widely accepted, however there is conflicting evidence regarding the intermediate stages of crystallisation, how they manifest and further develop into crystals. Evidence from direct observations especially lacking for small organic molecules, as distinguishing these low-electron dense entities their similar liquid-phase surroundings presents signal-to-noise ratio contrast challenges. Here, Liquid Phase Electron Microscopy (LPEM) captures...
A new class of deep eutectic solvents are presented which exhibit all the physical characteristics classical solvents, with exception that one components is volatile when exposed to atmosphere at room temperature. This enables a premeditated, autodestructive capability can lead novel crystalline identities. We demonstrate effectiveness this concept through room-temperature crystallization broad range organic molecules, particular focus on pharmaceuticals, possess variety functional groups...
Abstract Orthocetamol is a regioisomer of the well‐known pain medication paracetamol and promising analgesic an anti‐arthritic medicament itself. However, orthocetamol cannot be grown as single crystals suitable for X‐ray diffraction, so its crystal structure has remained mystery more than century. Here, we report ab‐initio determination obtained by 3D electron combining low‐dose acquisition method dedicated single‐electron detector recording diffracted intensities. The monoclinic, with...
The pharmaceutical metaxalone (MTX) was obtained as a conglomerate Form A-R/S, via newly reported crystallization method exploiting volatile deep eutectic solvents. Homochiral crystals of A-S could previously be only by from enantiopure MTX, synthesized starting materials, and never racemic solution MTX. Powder X-ray diffraction chiral high-performance liquid chromatography were used to infer that the structure relating known A-S. However, this pathway results in exclusively micron-sized...
For the first time, simultaneous pXRD and DSC is used to investigate crystallinity of deep eutectic solvents upon cooling.
Aims Orthopaedic surgery uses many varied instruments with high-speed, high-impact, thermal energy and sometimes heavy instruments, all of which potentially result in aerosolization contaminated blood, tissue, bone, raising concerns for clinicians’ health. This study quantifies the aerosol exposure by measuring number size distribution particles reaching lead surgeon during key orthopaedic operations. Methods The yield from 17 open surgeries (on knee, hip, shoulder) was recorded at position...
Two crystal structures of chalcones, or 1,3-diarylprop-2-en-1-ones, are presented; both contain a methyl substitution on the 3-Ring, but differ 1-Ring, bromo versus cyano. The compounds 3′-bromo-4-methylchalcone [systematic name: 1-(2-bromophenyl)-3-(4-methylphenyl)prop-2-en-1-one], C 16 H 13 BrO, and 3′-cyano-4-methylchalcone {systematic 2-[3-(4-methylphenyl)prop-2-enoyl]benzonitrile}, 17 NO. Both chalcones meaningfully add to large dataset chalcone structures. structure exhibits close...
The structure of three functionalized chalcones (1,3-diarylprop-2-en-1-ones), containing combinations nitro and dimethylamino functional groups, are presented, namely, 1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one, C 17 H 16 N 2 O 3 , Gp8m, 3-[3-(dimethylamino)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one, Hm7m 1-(3-nitrophenyl)-3-phenylprop-2-en-1-one, 15 11 NO Hm1-. Each the molecules contains bonding motifs seen in previously solved crystal structures chalcones, adding to large...
The structures of three iodochalcones, functionalized with fluorine or a nitro group, have been investigated to explore the impact different molecular electrostatic distributions on halogen bonding within each crystal structure. strongly withdrawing group presented switch bond from lateral linear motif. Surprisingly, this appears be influenced by net positive shift in charge distribution around edges σ-hole, making I...I motif less preferable. A channel amphoteric type II bonds is observed...
Most pharmaceuticals are administered in solid form, therefore extensive research and development efforts invested to explore the phase diagram of APIs solid-state formulations.The elucidation crystal structure crystalline forms is key tool for assessing their applicability, as it allows rationalization relevant physicochemical properties, bioavailability, manufacturing, stability etc. Nonconventional crystallization methods[1] enable discover new including polymorphs, cocrystals solvates,...
Two crystal structures of chalcones, or 1,3-diarylprop-2-en-1-ones, are presented; both contain a p -methyl substitution on the 3-Ring, but differ with respect to m -substitution 1-Ring. Their systematic names (2 E )-3-(4-methylphenyl)-1-(3-{[(4-methylphenyl)methylidene]amino}phenyl)prop-2-en-1-one (C 24 H 21 NO) and N -{3-[(2 )-3-(4-methylphenyl)prop-2-enoyl]phenyl}acetamide 18 17 NO 2 ), which abbreviated as 3′-(N=CHC 6 4 - -CH 3 )-4-methylchalcone 3′-(NHCOCH )-4-methylchalcone,...
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