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March 2020 issue
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The synthesis of a novel N-alkylated [1,5]dithiocine from 3-aminopyridine and 2-mercapto-3-methoxybenzaldehyde is reported, together with a structural and computational analysis of the unexpected product.
CCDC reference: 1979894
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The supramolecular features of the crystal structures of a series of flavanones and chalcones are discussed using the Hirshfeld surface approach, together with a lattice energy analysis and electronic molecular properties based on DFT global reactivity descriptors.
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The crystal structure of a new cocrystal of carbamazepine and DL-tartaric acid obtained by liquid-assisted grinding was solved by synchrotron powder X-ray diffraction. The starting structural model was generated by a Monte-Carlo simulated annealing method. The final structure was obtained through Rietveld refinement and an energy minimization simulation was used to estimate the H-atom positions.
CCDC reference: 1979490
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The crystal structures of three phases of [(C2H5)4N][ReS4] were determined by single-crystal X-ray diffraction analysis at different temperatures.
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Three novel manganese complexes have been synthesized using solvothermal methods. Two are tetranuclear manganese clusters, while the third has a one-dimensional network based on tetranuclear building units. All three complexes display favourable electrochemiluminescence (ECL) properties.
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The formation of a previously unknown higher hydrated magnesium carbonate, MgCO3·6H2O, was confirmed. Its crystal structure differs from the other known magnesium carbonates significantly, but it exhibits similarities to NiCO3·5.5H2O.
CCDC reference: 1981730
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The same principal intermolecular motifs, i.e. triple-hydrogen-bonded chains of an alternating sequence of two symmetry-independent molecules, have been found in the structures of 6-aminothiocytosine and two of its solvates. In all three structures, the cytosine molecule forms infinite chains along the [100] direction.
A study, performed on a reduced sampling of the whole Z′ = 4 population in the CSD (∼300 cases accounting for ∼7% of the 4861 entries in the database), showed that ∼8% of the analyzed sample (24 cases) presented in their asymmetric units pseudosymmetries which resemble, with surprising accuracy, the disposition of real symmetry elements in 3D space groups.
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A new iridoid glycoside with a rare structure having a glycosyl moiety at C-3 was obtained from Lonicera saccata, and its structure was established by spectroscopic methods and single-crystal X-ray diffraction. Its cytotoxic activity was evaluated by the MTT method.
CCDC reference: 1945812
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A seven-membered ring with two peroxide groups adopts a twist-chair conformation in three 7,8,11,12-tetraoxaspiro[5.6]dodecane-9,10-diamines. Halogen atoms and their positions have a slight effect on the geometric parameters, stereoelectronic effects and crystal packing of these compounds, so that the twist-chair conformation of the tetraoxepane ring remains unchanged.
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The crystal structure of methyl 2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-β-D-mannopyranoside monohydrate was determined and compared with those of structurally related mono- and disaccharides. Hydrogen bonding in the N-acetyl side-chain introduces systematic changes in the N—H and C=O bond lengths that were recapitulated by density functional theory calculations.
CCDC reference: 1981654
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Chemists of the late 19th century, including Alfred Werner, prepared salts containing either green or violet cations of composition [CoCl2(en)2]+ (en is ethylenediamine); we now refer to these as trans-dichloro and cis-dichloro species. We have discovered a third salt, purple in color, containing cations of the same elemental composition and whose asymmetric unit composition is [CoCl2(en)2]2Cl2·3H2O.
CCDC reference: 1979857
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Two novel compounds, namely, K2Mn3(H2O)2[P2O7]2 and KMn(H2O)2[Al2(PO4)3], are members of the A2M3(H2O)2[P2O7]2 and AM2+(H2O)2[M3+2(PO4)3] morphotropic series with atoms of alkali (A) and first-row transition (M) metals. A study of the magnetic susceptibility of KMn(H2O)2[Al2(PO4)3] revealed its paramagnetic behaviour.
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