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July 2024 issue
Early view articles
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letters to the editor
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Rebuttal to a section of the Acta Crystallographica Section C article by Raymond and Girolami on our Journal of the American Chemical Society and Organometallics articles focusing on the reaction of [(Cp*Rh)3(μ-OH)3]+ with 1-methylthymine at pH 10 to synthesize [RhI(η1-N3-1-MT)2]2[(Cp*Rh)2(μ-OH)3]3OH.
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Response to a rebuttal [Chen et al. (2024). Acta Cryst. C80, me6253] concerning a section of an article in Acta Crystallographica Section C [Raymond & Girolami (2023). Acta Cryst. C79, 445–455].
electron diffraction
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Exciting developments are unfolding in the realm of chemical crystallography, especially with the profound impact of electron diffraction and the remarkable progress it has witnessed in recent years.
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With the currently avalaible 3D ED data it is possible to observe details of electrostatic potential deformations due to chemical bonding in organic crystals. The deformation signal is strong enough to see the benefits of using a more accurate potential model (TAAM) in achieving a better fit of the model to the experimental data.
research papers
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The crystal structures of methylene and ethylene bis(trifluoromethanesulfonate) are reported, which represent the first crystallographic characterization of a geminal and vicinal bis(trifluoromethanesulfonate) ester.
Molecular dynamics techniques have been employed to model the behaviour of potassium perfluorobutylsulfonate (PFBS) at the n-hexane/water interface, aiming to investigate the efficacy of short-chain fluorocarbon surfactants in enhancing oil recovery.
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2-Aminomalonic acid is particularly interesting for the synthesis of peptides and amino acids due to its two carboxyl groups. The crystal structure reported here is the first single-crystal X-ray diffraction measurement of this compound or one of its salts.
CCDC reference: 2361889
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β-Pinene is remarkably more reactive toward butyllithium·TMEDA than α-pinene, rapidly yielding the allyllithium·TMEDA complex, which preferentially crystallizes in the racemic form even from 92% ee solutions. Pinenyllithium·TMEDA is monomeric, with structural features that avoid both the Li–[(allyl)–Li]n– and Li–[π–Li]n–π– modes of aggregation common to allyllithiums.
CCDC reference: 2323107
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Two salts of 2-amino-3-methylpyridine with fumaric and 5-chlorosalicylic acid were prepared and analysed by Hirshfeld surface and frontier molecular orbital analysis. An in-silico ADME study predicts that both salts will exhibit good pharmacokinetic properties and druglikeness.
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Analysis of the structures of [Pd2I2([18]aneN2S4)](I)2·(I2)5 and [H2([2.2.2]cryptand)](I3)(I)(I2)2.5·CH2Cl2 identify some of the factors responsible for the structural features of extended polyiodides.
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This research focuses on the synthesis and structural characterization of three new RuII polypyridyl complexes containing α-diimine ligands with one PF6− counter-ion. The investigation employs a combination of spectroscopic and X-ray diffraction methods to characterize the complexes.
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The crystal structure of methyl 2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-glucopyranoside (methyl β-chitobioside) was determined and compared to those of several structurally-related mono- and disaccharides. Conformational disorder was observed in the exocyclic –CH2OH side chain on one of the two βGlcNAc residues, which was modelled as a two-state exchange between equally abundant gg and gt conformers.
CCDC reference: 2359730