The crystal and electronic structure of an isocyanuric acid derivative was studied by high-resolution single-crystal X-ray diffraction within the Hansen–Coppens multipole formalism. The observed deformation electron density shows signs of thermal smearing. The experimental picture meaningfully assigned to the consequences of unmodelled anharmonic atomic motion. Straightforward simultaneous refinement of all parameters, including Gram–Charlier coefficients, resulted in more significant distortion of apparent static electron density, even though the residual density became significantly flatter and more featureless. Further, the method of transferring multipole parameters from the model refined against theoretical structure factors as an initial guess was employed, followed by the subsequent block refinement of Gram–Charlier coefficients and the other parameters. This procedure allowed us to appropriately distinguish static electron density from the contaminant smearing effects of insufficiently accounted atomic motion. In particular, some covalent bonds and the weak π...π interaction between isocyanurate moieties were studied via the mutual penetration of atomic-like kinetic and electrostatic potential φ-basins with complementary atomic ρ-basins. Further, local electronic temperature was applied as an advanced descriptor for both covalent bonds and noncovalent interactions. Total probability density function (PDF) of nuclear displacement showed virtually no negative regions close to and around the atomic nuclei. The distribution of anharmonic PDF to a certain extent matched the residual electron density from the multipole model before anharmonic refinement. No signs of disordering of the sulfonyl group hidden in the modelled anharmonic motion were found in the PDF.

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In this article, we report a highly regioselective method for the synthesis of new fused pyridine derivatives�2,3disubstituted quinolines and 1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one derivatives. The method is based on the reaction of 1,1-diethoxybutane derivatives with aromatic and heterocyclic nucleophiles. The isolated compounds are similar to the products formed as a result of the Debner−Miller reaction. However, we have shown that the interaction of 1,1-diethoxybutane derivatives with (hetero)aromatic amines proceeds according to a mechanism different from that of the Doebner−Miller reaction. The proposed method is distinguished by the possibility of obtaining a wide range of substituted quinolines and 1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one derivatives in one step, the absence of the need to use expensive metal-containing catalysts, and a high product yield.

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The interaction of heterometallic compounds [Co2La(Piv)6(NO3)(MeCN)2] (1) and [Co2La(Piv)6(NO3)(Py)2] (2) (Piv‐pivalate, Py‐pyridine) with triphenylphosphine was studied. It was shown that labile terminal molecules of MeCN in complex 1 were substituted by triphenylphosphine that led to the formation of complex [Co2La(Piv)6(NO3)(Ph3P)2] (3), whereas compound 2 in similar conditions did not undergo ligand substitution reaction. Molecular structure of compound 3 was determined by means single crystal X‐ray diffraction. The temperature dependence of the magnetic susceptibility of 3 was simulated with a model which implied only zero‐field splitting of Co(II) ions. It was found that ZFS parameters (D) for Co(II) ions in 3 were close to D value in 1. The field‐induced slow magnetic relaxation was observed for compound 3 on the result of magnetic susceptibility measurements in alternating current magnetic field.