In the title chalcone derivative, CHBrClO, the aryl rings are inclined to each by 14.49 (17)°, and the configuration about the C=C bond is . There is a short intra-molecular C-H⋯Cl contact present resulting in the formation of an (6) ring motif. In the crystal, the shortest inter-molecular contacts are Cl⋯O contacts [3.173 (3) Å] that link the mol-ecules to form a 2 helix propagating along the -axis direction. The helices stack up the short crystallographic axis, and are linked by offset π-π inter-actions [inter-centroid distance = 3.983 (1) Å], forming layers lying parallel to the plane. A qu-anti-fication of the inter-molecular contacts in the crystal were estimated using Hirshfeld surface analysis and two-dimensional fingerprint plots.
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http://dx.doi.org/10.1107/S205698901900104X | DOI Listing |
Molecules
January 2025
Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
γ- and δ-lactones were formed by bromine oxidation of commercially available D-lyxose, as confirmed by IR analysis. The former was isolated, and its structure was confirmed by NMR spectra and X-ray analysis. In this structure, the presence of both intermolecular and intramolecular hydrogen bonds was found.
View Article and Find Full Text PDFActa Crystallogr B Struct Sci Cryst Eng Mater
February 2025
Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 2 Okólna, Wrocław, 50-422, Poland.
X-ray structural analysis of bis(guanidinium) disodium hypodiphosphate heptahydrate, (CHN)Na(PO)·7HO revealed close Na...
View Article and Find Full Text PDFACS Omega
January 2025
Department of Chemistry-BMC Biochemistry, University of Uppsala, Husargatan 3, Uppsala 75237, Sweden.
In this work, we present the synthesis, solid-state characterization, and studies of two pyrazole derivatives: 5-(2-methylphenoxy)-3-methyl-1-phenyl-1-pyrazole-4-carbaldehyde (I) and 5-(4-methylphenoxy)-3-methyl-1-phenyl-1-pyrazole-4-carbaldehyde (II). The molecular crystal properties, in terms of intermolecular hydrogen bonds and other weak interactions, are analyzed using single crystal X-ray diffraction. The Hirshfeld surfaces computational method is used to quantify the intermolecular interactions, density functional theory for theoretical structural optimization, and its comparison with the experimental structure and studies using docking and molecular dynamics studies of I and II with CDC7-kinase.
View Article and Find Full Text PDFChemistry
January 2025
University of Hyderabad School of Chemistry, School of Chemistry, School of Chemistry, University of Hyderabad, 500046, Hyderabad, INDIA.
The amorphous/crystalline (A/C) assembly in molecular solids has a direct bearing on their attributes and applications, including mechanical, pharmaceutical, electronic and photophysical. A systematic analysis of the molecular features and interactions that determine the predilection towards the A, C or bi-stable A-C states is critical. This fundamental problem is addressed through an exhaustive investigation of a large family of alkoxyalkyl diaminodicyanoquinodimethanes (ROR'-DADQs); enhancement of their fluorescence from the solution, to the A, to the C state serves as an excellent signature of the phase preference and temporal stability.
View Article and Find Full Text PDFMolecules
January 2025
Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Gagarina 7, 87-100 Toruń, Poland.
We report the synthesis and characterization of new, user-friendly gold(I) [Au(μ-(NH)CCF)] coordination polymer and [AuCl(NH(NH=)CCF)] complex. These compounds were investigated for potential application as precursors in chemical vapor deposition (CVD) and focused electron/ion beam-induced deposition (FEBID/FIBID), which are additive methods to produce nanomaterials. Single-crystal X-ray diffraction, elemental analysis, and infrared spectroscopy were used to determine the complexes' composition and structure.
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