• Issue

    Acta Crystallographica Section C: Volume 78, Issue 10

    515-577
    October 2022

scientific commentaries

Open Access

The centre cannot hold

  • Pages: 515-516
  • First Published: 13 September 2022
The centre cannot hold

Craig et al. [Acta Cryst. (2022), C78, 470–480] report on the synthesis of the quaternary sulfide Li4CdGe2S7, which is remarkable in several respects.

research papers

77Se and 125Te solid-state NMR and X-ray diffraction structural study of chalcogen-bonded 3,4-dicyano-1,2,5-chalcogenodiazole cocrystals

  • Pages: 517-523
  • First Published: 12 September 2022
77Se and 125Te solid-state NMR and X-ray diffraction structural study of chalcogen-bonded 3,4-dicyano-1,2,5-chalcogenodiazole cocrystals

Three new chalcogen-bonded cocrystals were synthesized and characterized by single-crystal X-ray diffraction, powder X-ray diffraction and 77Se/125Te magic-angle spinning NMR spectroscopy.

Open Access

Synthesis and spectroscopic and structural characterization of three new 2-methyl-4-styrylquinolines formed using Friedländer reactions between (2-aminophenyl)chalcones and acetone

  • Pages: 524-530
  • First Published: 12 September 2022
Synthesis and spectroscopic and structural characterization of three new 2-methyl-4-styrylquinolines formed using Friedländer reactions between (2-aminophenyl)chalcones and acetone

The syntheses and structures are reported for three 4-styrylquinoline derivatives formed by reactions between (2-aminophenyl)chalcones and acetone.

Chemical characterization, absolute configuration and optical purity of (1S)-(+)- and (1R)-(–)-10-camphorsulfonic acid

  • Pages: 531-541
  • First Published: 12 September 2022
Chemical characterization, absolute configuration and optical purity of (1S)-(+)- and (1R)-(–)-10-camphorsulfonic acid

The analytical characterization, absolute configuration and optical purity of (1S)-(+)- and (1R)-(−)-camphorsulfonic acid (CSA) are described. The procedure for the structure elucidation was based on HRMS, GC/MS and NMR spectroscopy. Moreover, theoretical calculations combined with the experimental results permitted the unambiguous assignment of the 1S,4R configuration to (+)-CSA and the 1R,4S configuration to (−)-CSA.

Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of O-tosylation of β-(benzimidazol-1-yl)propioamidoxime

  • Pages: 542-551
  • First Published: 12 September 2022
Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of O-tosylation of β-(benzimidazol-1-yl)propioamidoxime

Peculiarities of the hydrogen bonding in a series of 2-amino-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylates have been investigated. The role of water molecules and the conformation of the cation in the formation of hydrogen-bonded associates is discussed.

A structural and computational comparison of close contacts and related intermolecular energies of interaction in the structures of 1,3-diiodo-5-nitrobenzene, 1,3-dibromo-5-nitrobenzene, and 1,3-dichloro-5-nitrobenzene

  • Pages: 552-558
  • First Published: 23 September 2022
A structural and computational comparison of close contacts and related intermolecular energies of interaction in the structures of 1,3-diiodo-5-nitrobenzene, 1,3-dibromo-5-nitrobenzene, and 1,3-dichloro-5-nitrobenzene

The relationship between close intermolecular contacts and intermolecular energies of interaction within the crystals of the 1,3-dihalo-5-nitrobenzenes with Cl, Br, and I is probed. The results reveal the relative role of π-stacking, self-complementary halogen…O(nitro) bonds, bifurcated C—H…O(nitro) interactions and Type I halogen–halogen interactions in terms of cohesive intermolecular energies of interaction.

Structure and cytotoxic properties of 1-hydroxy-5-methyl-7-phenylpyrido[3,4-d]pyridazin-4(3H)-one and its mono- and disubstituted ethyl acetates

  • Pages: 559-569
  • First Published: 23 September 2022
Structure and cytotoxic properties of 1-hydroxy-5-methyl-7-phenylpyrido[3,4-d]pyridazin-4(3H)-one and its mono- and disubstituted ethyl acetates

Three derivatives of pyrido[3,4-d]pyridazine were synthesized with the aim of discovering new biologically active agents. The potential cytotoxicity of these compounds was evaluated against one normal and four human cancer cell lines.

Ab initio calculation of mechanical, electronic and optical characteristics of chalcogenide perovskite BaZrS3 at high pressures

  • Pages: 570-577
  • First Published: 27 September 2022
Ab initio calculation of mechanical, electronic and optical characteristics of chalcogenide perovskite BaZrS3 at high pressures

A theoretical examination of the structural, elastic, electronic and optical properties of the chalcogenide perovskite BaZrS3 under pressures of 0 and 20 GPa was performed using density functional theory ab initio calculations.