Aguilarkoefoed5430

All structures show substantial disorder of both host mol-ecules and solvents of crystallization. © M'hamedi and Batsanov 2020.A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-di-hydro-8aH-carbazol-9-yl)phen-yl]-1-(4-nitro-phen-yl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen-Schmidt condensation reaction. CPNC crystallizes in the monoclinic non-centrosymmetric space group Cc and adopts an s-cis conformation with respect to the ethyl-enic double bonds (C=O and C=C). The crystal packing features C-H⋯O and C-H⋯π inter-actions whose percentage contribution was qu-anti-fied by Hirshfeld surface analysis. Quantum chemistry calculations including geometrical optimization and mol-ecular electrostatic potential (MEP) were analysed by density functional theory (DFT) with a B3LYP/6-311 G++(d,p) basis set. © Zaini et al. 2020.In the title compound, [Cu(C16H8Br3N2O)2]·C2H6OS, the CuII atom is tetra-coordinated in a square-planar coordination, being surrounded by two N atoms and two O atoms from two N,O-bidentate (E)-1-[(2,4,6-tri-bromo-phen-yl)diazen-yl]naphthalen-2-olate ligands. The two N atoms and two O atoms around the metal center are trans to each other, with an O-Cu-O bond angle of 177.90 (16)° and a N-Cu-N bond angle of 177.8 (2)°. The average distances between the CuII atom and the coordinated O and N atoms are 1.892 (4) and 1.976 (4) Å, respectively. In the crystal, complexes are linked by C-H⋯O hydrogen bonds and by π-π inter-actions involving adjacent naphthalene ring systems [centroid-centroid distance = 3.679 (4) Å]. The disordered DMSO mol-ecules inter-act weakly with the complex mol-ecules, being positioned in the voids left by the packing arrangement of the square-planar complexes. The DMSO solvent mol-ecule is disordered over two positions with occupancies of 0.70 and 0.30. © Chetioui et al. 2020.In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°. In the crystal, mol-ecules are linked into chains along the b-axis direction by C-H⋯O hydrogen bonds. The DFT/B3LYP/6-311 G(d,p) method was used to determine the HOMO-LUMO energy levels. The mol-ecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the inter-molecular inter-actions in the mol-ecule. © Periyannan et al. 2020.In the title mol-ecule, C12H13N3O2S, the benzo-thia-zine moiety is slightly non-planar, with the imidazolidine portion twisted only a few degrees out of the mean plane of the former. In the crystal, a layer structure parallel to the bc plane is formed by a combination of O-HHydethy⋯NThz hydrogen bonds and weak C-HImdz⋯OImdz and C-HBnz⋯OImdz (Hydethy = hy-droxy-ethyl, Thz = thia-zole, Imdz = imidazolidine and Bnz = benzene) inter-actions, together with C-HImdz⋯π(ring) and head-to-tail slipped π-stacking [centroid-to-centroid distances = 3.6507 (7) and 3.6866 (7) Å] inter-actions between thia-zole rings. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (47.0%), H⋯O/O⋯H (16.9%), H⋯C/C⋯H (8.0%) and H⋯S/S⋯H (7.6%) inter-actions. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. Computational chemistry indicates that in the crystal, C-H⋯N and C-H⋯O hydrogen-bond energies are 68.5 (for O-HHydethy⋯NThz), 60.1 (for C-HBnz⋯OImdz) and 41.8 kJ mol-1 (for C-HImdz⋯OImdz). Density functional theory (DFT) optimized structures at the B3LYP/6-311 G(d,p) level are compared with the experimentally determined mol-ecular structure in the solid state. © Srhir et al. 2020.Single crystals of sodium copper(II) indium bis-[phosphate(V)], NaCuIn(PO4)2, were grown from the melt under atmospheric conditions. The title phosphate crystallizes in the space group P21/n and is isotypic with KCuFe(PO4)2. In the crystal, two [CuO5] trigonal bipyramids share an edge to form a dimer [Cu2O8] that is connected to two PO4 tetra-hedra. The obtained [Cu2P2O12] units are inter-connected through vertices to form sheets that are sandwiched between undulating layers resulting from the junction of PO4 tetra-hedra and [InO6] octa-hedra. The two types of layers are alternately stacked along [101] and are joined into a three-dimensional framework through vertex- and edge-sharing, leaving channels parallel to the stacking direction. The channels host the sodium cations that are surrounded by four oxygen atoms in form of a distorted disphenoid. © Benhsina et al. 2020.Chalcones of type 4-XC6H4C(O)CH=CHC6H4(OCH2CCH)-4, where X = Cl, Br or MeO, have been converted to the corresponding 4,5-di-hydro-pyrazole-1-carbo-thio-amides using a cyclo-condensation reaction with thio-semicarbazide. The chalcones 1-(4-chloro-phen-yl)-3-[4-(prop-2-yn-yloxy)phen-yl]prop-2-en-1-one, C18H13ClO2, (I), and 1-(4-bromo-phen-yl)-3-[4-(prop-2-yn-yloxy)phen-yl]prop-2-en-1-one, C18H13BrO2, (II), are isomorphous, and their mol-ecules are linked into sheets by two independent C-H⋯π(arene) inter-actions, both involving the same aryl ring with one C-H donor approaching each face. In each of the products (RS)-3-(4-chloro-phen-yl)-5-[4-(prop-2-yn-yloxy)phen-yl]-4,5-di-hydro-pyrazole-1-carbo-thio-amide, C19H16ClN3OS, (IV), (RS)-3-(4-bromo-phen-yl)-5-[4-(prop-2-yn-yloxy)phen-yl]-4,5-di-hydro-pyrazole-1-carbo-thio-amide, C19H16BrN3OS, (V), and (RS)-3-(4-meth-oxy-phen-yl)-5-[4-(prop-2-yn-yloxy)phen-yl]-4,5-di-hydro-pyrazole-1-carbo-thio-amide, C20H19N3O2S, (VI), the reduced pyrazole ring adopts an envelope conformation with the C atom bearing the 4-prop-2-yn-yloxy)phenyl substituent, which occupies the axial site, displaced from the plane of the four ring atoms. Compounds (IV) and (V) are isomorphous and their mol-ecules are linked into chains of edge-fused rings by a combination of N-H⋯S and C-H⋯S hydrogen bonds. The mol-ecules of (VI) are linked into sheets by a combination of N-H⋯S, N-H⋯N and C-H⋯π(arene) hydrogen bonds. Comparisons are made with the structures of some related compounds. © Shaibah et al. Laduviglusib research buy 2020.