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C18H21FN2O, triclinic, P1‾$P\overline{1}$ (no. 2), a = 10.6377(5) Å, b = 14.4869(7) Å, c = 21.0557(13) Å, α = 98.583(5)°, β = 91.979(4)°, γ = 90.101(4)°, V = 3206.5(3) Å3, Z = 8, Rgt(F) = 0.0815, wRref(F2) = 0.1930, T = 172 K.

C25H31F3N4OS, monoclinic, P21/c (no. 14), a = 6.7323(1) Å, b = 15.4999(2) Å, c = 23.7905(4) Å, β = 93.037(2)°, V = 2479.05(6) Å3, Z = 4, R gt(F) = 0.0473, wR ref(F 2) = 0.1394, T = 293 K.

C20H24N4O2S, monoclinic, C2/c (no. 15), a = 28.5901(10) Å, b = 6.4383(4) Å, c = 20.060(1) Å, β = 99.682(4)°, V = 3639.9(3) Å3, Z = 8, R gt(F) = 0.0557, wR ref (F 2) = 0.1514, T = 150 K.

C20H30N4O3S, orthorhombic, P212121 (no. 19), a = 7.7152(3) Å, b = 10.6132(2) Å, c = 25.5990(7) Å, V = 2096.12(11) Å3, Z = 4, Rgt(F) = 0.0579, wRref(F2) = 0.1216, T = 293 K.

C18H20Cl2N2O, orthorhombic, Pbca (No. 61), a = 8.1023(2) Å, b = 18.7063(4) Å, c = 22.5509(6) Å, V = 3417.91(14) Å3, Z = 8, Rgt(F) = 0.0496, wRref(F2) = 0.1535, T = 293(2).

C19H22ClN3OS, orthorhombic, P212121 (no. 19), a = 7.0418(2) Å, b = 10.8802(3) Å, c = 23.5506(6) Å, V = 1804.36(8) Å3, Z = 4, Rgt(F) = 0.0413, wRref(F2) = 0.1110, T = 100 K.

The reaction of thiophene-2-carbohydrazide 1 or 5-bromothiophene-2-carbohydrazide 2 with various haloaryl isothiocyanates and subsequent cyclization by heating in aqueous sodium hydroxide yielded the corresponding 4-haloaryl-5-(thiophen-2-yl or 5-bromothiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione 5a-e. The triazole derivatives 5a and 5b were reacted with different secondary amines and formaldehyde solution to yield the corresponding 2-aminomethyl-4-haloaryl-2,4-dihydro-3H-1,2,4-triazole-3-thiones 6a–e, 7a–e, 8, 9, 10a and 10b in good yields. The in vitro antimicrobial activity of compounds 5a–e, 6a–e, 7a–d, 8, 9, 10a and 10b was evaluated against a panel of standard pathogenic bacterial and fungal strains. Compounds 5a, 5b, 5e, 5f, 6a–e, 7a–d, 8, 9, 10a and 10b showed marked activity, particularly against the tested Gram-positive bacteria and the Gram-negative bacteria Escherichia coli, and all the tested compounds were almost inactive against all the tested fungal strains. In addition, compounds 5e, 6a–e, 7a–d and 10a exhibited potent anti-proliferative activity, particularly against HepG-2 and MCF-7 cancer cell lines (IC50 < 25 μM). A detailed structural insight study based on the single crystals of compounds 5a, 5b, 6a, 6d and 10a is also reported. Molecular docking studies of the highly active antibacterial compounds 5e, 6b, 6d, 7a and 7d showed a high affinity for DNA gyrase. Meanwhile, the potent anti-proliferative activity of compounds 6d, 6e and 7d may be attributed to their high affinity for cyclin-dependent kinase 2 (CDK2). [ABSTRACT FROM AUTHOR]

C18H21FN2O, triclinic, P 1 ‾ (no. 2), a = 10.6377(5) Å, b = 14.4869(7) Å, c = 21.0557(13) Å, α = 98.583(5)°, β = 91.979(4)°, γ = 90.101(4)°, V = 3206.5(3) Å3, Z = 8, Rgt(F) = 0.0815, wRref(F2) = 0.1930, T = 172 K. [ABSTRACT FROM AUTHOR]

The slow solvent evaporation approach was used to create a single crystal of (C7H6N3O2)2[ZnCl4] at room temperature. Our compound has been investigated by single-crystal XRD which declares that the complex crystallizes in the monoclinic crystallographic system with the P21/c as a space group. The molecular arrangement of the compound can be described by slightly distorted tetrahedral ZnCl42− anionic entities and 5-nitrobenzimidazolium as cations, linked together by different non-covalent interaction types (H-bonds, Cl...Cl, π...π and C–H...π). Hirshfeld's surface study allows us to identify that the dominant contacts in the crystal building are H...Cl/Cl...H contacts (37.3%). FT-IR method was used to identify the different groups in (C7H6N3O2)2[ZnCl4]. Furthermore, impedance spectroscopy analysis in 393 ≤ T ≤ 438 K shows that the temperature dependence of DC conductivity follows Arrhenius' law. The frequency–temperature dependence of AC conductivity for the studied sample shows one region (Ea = 2.75 eV). In order to determine modes of interactions of compound with double stranded DNA, molecular docking simulations were performed at molecular level. [ABSTRACT FROM AUTHOR]

The interaction of arsenate-bearing aqueous solutions with gypsum at a starting pH of 9 and 25[degrees]C results in surface precipitation of guerinite, [Ca.sub.5][(HAs[O.sub.4]).sub.2][(As[O.sub.4]).sub.2] x 9[H.sub.2]O, sainfeldite, [Ca.sub.5][(HAs[O.sub.4]).sub.2][(As[O.sub.4]).sub.2] x 4[H.sub.2]O, and occasionally [Ca.sub.2]Na(HAs[O.sub.4])(As[O.sub.4]) x 6[H.sub.2]O, a new arsenate. These three solid phases are characterized by the simultaneous presence of HAs[O.sup.2.sub.4] and As[O.sup.3-.sub.4] groups in their structure, which is explainable since crystallization occurs within a pH range in which both HAs[O.sup.2-.sub.4] and As[O.sup.3-.sub.4] are available in the aqueous solution. The interaction leads to a decrease in the As(V) concentration in the aqueous phase to reach values controlled by the solubility of these solid phases. The study combines several macroscopic experiments, in which changes in the solution chemistry are monitored as a function of time, with the characterization of solid phases by SEM-EDS and XRD. The crystal morphologies of the precipitating phases are interpreted on the basis of their respective structures. The thermodynamic solubility products of both guerinite and the new arsenate have been determined, being [10.sup.-31.17[+ or -]0.05] and [10.sup.-13.83[+ or -]0.03], respectively. The reaction paths followed by the system and the equilibrium endpoints have been modeled using the geochemical code PHREEQC. Keywords: Crystal growth, calcium arsenate, analysis chemical, sainfeldite, phase equilibrium, guerinite, gypsum

The preparation of enantiopure carbonates by synthesis of chiral anti- or syn-amino epoxides with C[O.sub.2] in the presence of diisopropylamine is described.

The first sequential one-pot double dearomatization of bis(N-benzyl-P,P-diphenylphosphinamides) is described via an anionic cyclization. The analysis provides a facile route of accessing the multifunctional systems with the antitumor properties, as the doubly phosphorylated systems prove to be active against a series of cancer line cells.