A5033099836- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Crystallography and molecular interactions
- Crystal structures of chemical compounds
- Enzyme Structure and Function
- Metal-Organic Frameworks: Synthesis and Applications
- Chemistry and Chemical Engineering
- Supramolecular Chemistry and Complexes
- Chemical Thermodynamics and Molecular Structure
- Chemical and Physical Properties in Aqueous Solutions
- Pharmacological Effects of Natural Compounds
- Analytical Chemistry and Chromatography
- Traditional Chinese Medicine Analysis
Catalent (United States)
2011-2024
Alcami (United States)
2024
University of South Florida
2005-2007
An analysis of the Cambridge Structural Database reveals >99% occurrence hydroxyl...pyridine supramolecular heterosynthon in crystal structures that contain hydroxyl and pyridine moieties absence other hydrogen-bonding moieties. The hydroxyl...cyano cyano is ca. 77%. Such high frequencies indicate these heterosynthons are strongly favored over competing hydroxyl...hydroxyl homosynthon. However, CSD does not enough information to evaluate which prevails when only OH, pyridine, CN present a...
An analysis of the Cambridge Structural Database reveals that 77% compounds contain both 2-aminopyridine and carboxylic acid moieties generate 2-aminopyridine-carboxylic supramolecular heterosynthons rather than or homosynthons. In absence other competing functionalities, occurrence increases to 97%. This observation is supported by determination single-crystal structures 10 new a moiety: 2-aminopyridinium 4-aminobenzoate, 1; isophthalate, 2; bis(2-aminopyridinium) terephthalate, 3;...
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems varying complexity: a silicon and iodine-containing molecule, copper coordination complex, near-rigid cocrystal, polymorphic small agrochemical, highly flexible drug candidate, morpholine salt. In this first two parts focusing on generation methods, many (CSP) methods performed well for but agrochemical compound, successfully reproducing...
Abstract A Cambridge Structural Database study of supramolecular synthons involving primary amides reveals that 84% form amide-amide dimers, whereas 14% catemers in the absence other competing hydrogen bond donors and/or acceptors. However presence chemically different but complementary functional groups, e.g. , carboxylic acids or aromatic nitrogen moieties, tend to heterosynthons. Supramolecular heterosynthons represent an opportunity for design multi-component crystals (co-crystals) which...
A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking structures order stability. exercise involved standardized sets seeded from a range generation methods. Participants 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived empirical data or quantum chemical calculations, and various...
The cocrystals (4,4'-biphenol)3·(2-aminopyridine)2 (1), (4,4'-biphenol)·(caprolactam)2 (2), and (resorcinol)·(caprolactam)2 (3) self-assemble in the form of supramolecular heterocatemers provide insight into a possibly general approach for crystal engineering cocrystals.
The 2:1 co-crystal of 4-cyanopyridine and 4,4'-biphenol exists in at least two polymorphic forms. Single-crystal X-ray crystallographic analysis forms I II revealed conformational differences the molecules, but O−H···N(pyridine) supramolecular heterosynthons sustain both forms, suggesting that interactions are favored over competing O−H···N(cyano) interactions. These polymorphs crystallize concomitantly, isomorphism is also observed this co-crystal. Experimental conditions induce...
Comprehensive solid-state characterization and development of a controlled crystallization process the recently discovered hemihydrate albuterol hemisulfate (ASH) are presented. The ASH is physically stable when stored at ambient conditions for least 3 months 0% relative humidity 2 months. thermal dehydration hydrate occurs ∼100 °C proceeds without loss crystallinity. dehydrated crystal structure persists up to decomposition temperature (∼160–185 °C). An inspection single-crystal X-ray...
This study presents a novel racemic compound modification of an important and long-known drug, guaifenesin, referred to herein as G-RAC. Specifically, solid-state characterization single-crystal X-ray structure determination G-RAC were performed, along with the development powder diffraction (PXRD) method for its quantification in commercial conglomerate guaifenesin (G-CON) material. is nonsolvated crystal form melting onset temperature 72 °C aqueous kinetic solubility considerably higher...