A statistical survey was carried out to examine the connection between hydrogen-bond ring motifs (synthons) and crystallographic special symmetry positions. In the first part, the probability of common hydrogen-bond ring motifs to occupy specific crystallographic symmetry positions of inversion centers, rotation axes and mirror planes was examined. In the second part the probability of the occurrence of hydrogen-bond ring motifs was compared between crystals of chiral molecules (which cannot form inversion or mirror symmetry) to crystals of achiral molecules and racemic crystals. The results show that the crystallographic inversion center is a very significant component in the formation of hydrogen-bond ring motifs.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1107/S0108768107059629 | DOI Listing |
RSC Adv
January 2025
Institute of Chemistry, Vietnam Academy of Science and Technology Hanoi Vietnam
In this paper, a series of novel quinazoline-4(3)-one-2-carbothioamide derivatives (8a-p) were designed and synthesized the Wilgerodt-Kindler reaction between 2-methylquinazoline-4-one 10 and amines using S/DMSO as the oxidizing system. Their characteristics were confirmed by IR, NMR, HRMS spectra, and their melting point. These novel derivatives (8a-p) were evaluated for their anti-inflammatory activity by inhibiting NO production in lipopolysaccharide (LPS)-activated RAW 264.
View Article and Find Full Text PDFChemphyschem
January 2025
Utah State University, Department of Chemistry and Biochemistry, 0300 Old Main Hill, 84322-0300, Logan, UNITED STATES OF AMERICA.
A halobenzene molecule contains several sites that are capable of acting in an electron-donating capacity within a H-bond. One set of such sites comprise the lone electron pairs of the halogen (X) atoms on the periphery of the ring. The π-electron system above the ring plane can also fulfill this function in many cases.
View Article and Find Full Text PDFMagn Reson Chem
January 2025
Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Niterói, Rio de Janeiro, Brazil.
We present a DFT-PCM NMR study of 3-indoleacetic acid (3-IAA), used as a working example, including explicit solvent molecules, named PCM-nCHCl, PCM-nDMSO (n = 0, 2, 4, 8, 14, 20, and 25), to investigate the dimer formation in solution. Apart from well-known cyclic (I) and open (II) acetic acid (AA) dimers, two new structures were located on DFT-PCM potential energy surface (PES) for 3-IAA named quasicyclic A (III) and quasicyclic B (IV), the last one having N-H…O hydrogen bond (instead of O-H…O). In addition, four other structures having π-π type interactions named V, VI, VII, and VIII were also obtained completing the sample on the PES.
View Article and Find Full Text PDFFood Res Int
February 2025
School of Agriculture, Food and Ecosystem Sciences, Faculty of Science, The University of Melbourne, Parkville, Vic 3010, Australia. Electronic address:
In this study, octenyl succinic acid sodium starch (OSAS) decorated with chitosan (CS) of different molecular weights (50-150 kDa) and concentrations (10-30 mg/mL) was used to stabilize an emulsion coencapsulating with vitamin A (V) and vitamin D (V). The effect of CS decoration on the thermal and UV stability of the emulsion, as well as the underlying mechanism, was elucidated. The incorporation of CS increased the retention rates of V and V by 11.
View Article and Find Full Text PDFChemistry
January 2025
Indian Institute of Technology Madras, Department of Chemistry, Chennai, Chennai, INDIA.
A series of significantly bulky mono- and di-substituted cyclic alkyl-amino carbene (cAAC)- functionalized cyclopentadiene ring (Cp) compounds were synthesized. The functionalization of the Cp ring with cAAC ligands makes them significantly bulkier, while retaining their ligation properties. These compounds display interesting fluorescence properties.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!