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C26H37ClN2S4Sn, monoclinic, C2/c (no. 15), a = 29.2206(11) Å, b = 10.6749(4) Å, c = 19.6877(7) Å, β = 104.411(4)°, V = 5947.9 Å3, Z = 8, Rgt(F) = 0.0235, wRref(F2) = 0.0545, T = 100 K.

The present study demonstrated the synthesis of porous coordination polymers (CPs), which built from piperazine (P) and benzen-1,2,4,5 tetracarboxylic acid (BTCA) with different metal ions, copper and cadmium. CPs were magnetized with iron oxide nanoparticles and were successfully synthesized BTCA-P-Cu-MCP and BTCA-P-Cd-MCP. The influence of framework metal ions on the adsorption behaviour of cationic methylene blue (MB) and anionic Chicago Sky Blue (CSB) textile dyes towards both magnetized CPs was investigated. Fourier transform infrared, X-ray diffraction, field emission scanning electron microscope, energy-dispersive X-ray spectroscopy, CHN, and Brunauer–Emmett–Teller analysis were used to characterize the synthesized adsorbents. The surface area and the pore size of BTCA-P-Cu-MCP and BTCA-P-Cd-MCP were 10.68 and 5.45 m2 g−1, 174.00 and 291.97 Å, respectively. BTCA-P-Cd-MCP more selective towards anionic CSB than cationic MB, while BTCA-P-Cu-MCP has the same selectivity for both dyes. The effect of adsorbent dosage, pH and contact time on the adsorption experiment was investigated. Adsorption isotherm, kinetic, and thermodynamic studies were applied for evaluation of the adsorption process. BTCA-P-Cu-MCP exhibited higher adsorption capacity of 130.0 and 64.6 mg g−1compared to BTCA-P-Cd-MCP with adsorption capacity of 29.7 and 3.6 mg g−1 for CSB and MB adsorption, respectively. The adsorption kinetic of both dyes followed pseudo-second-order reaction kinetic. The adsorption of dyes on MCPs was spontaneous, feasible, and exothermic, as shown in the thermodynamic results study. Most significantly, the results prove the influence of framework metal ion (Cu2+ and Cd2+) on the adsorbent surface charge and properties that critically affects the dye removal properties including capacity and adsorption rate. [ABSTRACT FROM AUTHOR]

The crystal and molecular structures of two homoleptic morpholine-derived dithiocarbamates of zinc, binuclear {Zn[S2CN(CH2CH2)2O)2]2}2 (1), and cadmium, one-dimensional coordination polymer {Cd[S2CN(CH2CH2)2O)2]2}2 (2), are described. In 1, a centrosymmetric binuclear molecule is found as there are equal numbers of chelating and bidentate bridging dithiocarbamate ligands; weak transannular Zn···S interactions are found within the resultant eight-membered {···SCSZn}2 ring which has the form of a chair. The resultant 4+1 S5 donor set is highly distorted with the geometry tending towards a square-pyramid. By contrast, a square-planar geometry is found in centrosymmetric 2 defined by symmetrically chelating dithiocarbamate ligands. The presence of Cd···S secondary bonding in the crystal of 2 leads to a distorted 4+2 S6 octahedron and a linear coordination polymer, which is unprecedented in the structural chemistry of cadmium dithiocarbamates. The analyses of the Hirshfeld surfaces for 1 and 2 show the dominance of H···H, S···H/H···S and O···H/H···O contacts to the surface, i.e. contributing around 90 and 80%, respectively. [ABSTRACT FROM AUTHOR]

Background. Peperomia belongs to the family of Piperaceae. It has different uses in folk medicine and contains rare compounds that have led to increased interest in this genus. Peperomia blanda (Jacq.) Kunth is used as an injury disinfectant by Yemeni people. In addition, the majority of Yemen's population still depend on the traditional remedy for serious diseases such as cancer, inflammation and infection. Currently, there is a deficiency of scientific evidence with regards to the medicinal plants from Yemen. Therefore, this study was performed to assess the chemical profile and in vitro antioxidant and cytotoxic activities of P. blanda. Methods. Chemical profiling of P. blanda was carried out using gas chromatography mass spectrometry (GCMS) followed by isolation of bioactive compounds by column chromatography. DPPH· and FRAP assays were used to evaluate antioxidant activity and the MTT assay was performed to estimate the cytotoxicity activity against three cancer cell lines, namely MCF-7, HL-60 and WEHI-3, and three normal cell lines, MCF10A, WRL-68 and HDFa. Results. X-ray crystallographic data for peperomin A is reported for the first time here and N,N0-diphenethyloxamide was isolated for the first time from Peperomia blanda. Methanol and dichloromethane extracts showed high radical scavenging activity with an IC50 of 36.81 ± 0.09 µg/mL, followed by the dichloromethane extract at 61.78 ± 0.02 µg/mL, whereas the weak ferric reducing activity of P. blanda extracts ranging from 162.2 ± 0.80 to 381.5 ± 1.31 µg/mL were recorded. In addition, petroleum ether crude extract exhibited the highest cytotoxic activity against all the tested cancer cell lines with IC50 values of 9.54 ± 0.30, 4.30 ± 0.90 and 5.39 ± 0.34 µg/mL, respectively. Peperomin A and the isolated mixture of phytosterol (stigmasterol and β-sitosterol) exhibited cytotoxic activity against MCF-7 and WE-HI cell lines with an IC50 of (5.58 ± 0.47, 4.62 ± 0.03 µg/mL) and (8.94 ± 0.05, 9.84 ± 0.61 µg/mL), respectively, compared to a standard drug, taxol, that has IC50 values of 3.56 ± 0.34 and 1.90 ± 0.9 µg/mL, respectively. Conclusion. The activities of P. blanda extracts and isolated compounds recorded in this study underlines the potential that makes this plant a valuable source for further study on anticancer and antioxidant activities. [ABSTRACT FROM AUTHOR]

The full molecule of the binuclear title compound, [Cd2Cl2(C6H8O4)(C6H8N2)2- (H2O)2], is generated by the application of a centre of inversion located at the middle of the central CH2--CH2 bond of the adipate dianion; the latter chelates a CdII atom at each end. Along with two carboxylate-O atoms, the CdII ion is coordinated by the two N atoms of the chelating benzene-1,2-diamine ligand, a Cl- anion and an aqua ligand to define a distorted octahedral CdClN2O3 coordination geometry with the monodentate ligands being mutually cis. The disparity in the Cd--N bond lengths is related to the relative trans effect exerted by the Cd--O bonds formed by the carboxylate-O and aqua-O atoms. The packing features water-O--H ... O(carboxylate) and benzene-1,2-diamine-N--H ... Cl hydrogen bonds, leading to layers that stack along the a-axis direction. The lack of directional interactions between the layers is confirmed by a Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

The crystallographic structures of 12 palladium xanthates, Pd(S2COR)2 (R = alkyl) show a uniform adoption of square-planar PdS4 geometries. Supramolecular aggregation in 1 (R = Me), 2 (Et) and 3 (n-Pr) is based on secondary Pd…S interactions, which are “turned off” when the bulk of R increases. In 4 (i-Pr), C–H…S hydrogen bonding is present. In each of 2–4, C–H…π(PdS2C) interactions are incorporated within the architecture, stabilised by Pd…S secondary- or C–H…S hydrogen-bonding. In 5–12 (R = n-Bu, i-Bu, n-Pent, i-Pent, neoPent, n-Hex, i-Hex, neoHex), varying numbers of stand-alone C–H…π(PdS2C) interactions involving different hydrogen donors uniformly stabilise supramolecular chains in their crystal structures. In order to determine the relative importance of the various intermolecular interactions and packing effects, a computational study using dispersion-corrected density-functional theory was performed on 3 (R = n-Pr). The results showed that the most significant contributors to the stability of the crystal structure are Pd…S interactions followed closely by C–H…π(PdS2C) interactions. Two non-specific hydrophobic interactions also contribute to the overall packing to a lesser extent. The utility of Pd(S2COR)2 to function as synthetic precursors for PdS nanoparticles and thin films was also investigated. Aerosol-assisted-CVD on representative examples generated PdS films with either matted, needle-like or granular morphologies depending on temperature and substrate. Solvothermal (ethylene glycol) decomposition generated sulphur-rich PdS nanoparticles with diameters 120 nm (7 and 10)–400 nm (8). When dodecanethiol was employed as a capping agent, PdS1.75 nanoparticles ＜10 nm were generated from 1. [ABSTRACT FROM AUTHOR]

Crystallization of Cd[S2CN(iPr)CH2CH2OH]2 from ethanol yields the coordination polymer [{Cd[S2CN(iPr) CH2CH2OH]2}·EtOH]∞(1) within 3 h. When the solution is allowed to stand for another hour, the needles begin to dissolve and prisms emerge of the supramolecular isomer (SI), binuclear {Cd[S2CN(iPr)CH2CH2OH]2}2·2EtOH (2). These have been fully characterized spectroscopically and by X-ray crystallography. Polymeric 1 has 2-fold symmetry and features dithiocarbamate ligands coordinating two octahedral Cd atoms in a μ2k2-tridentate mode. Binuclear 2 is centrosymmetric with two ligands being μ2k2-tridentate as for 1 but the other two being k2-chelating leading to square pyramidal geometries. The conversion of the kinetic crystallization product, 1, to thermodynamic 2 is irreversible but transformations mediated by recrystallization (ethanol and acetonitrile) to related literature SI species, namely coordination polymer [{Cd[S2CN(iPr) CH2CH2OH]2}3·MeCN] and binuclear {Cd[S2CN(iPr)CH2CH 2 OH] 2}2·2H2O·2MeCN, are demonstrated, some of which are reversible. Three other crystallization outcomes are described whereby crystal structures were obtained for the 1:2 co-crystal {Cd[S2CN(iPr)CH2CH2OH]2}2:2[3-(propan- 2-yl)-1,3-oxazolidine-2-thione] (3), the salt co-crystal [iPr NH2(CH2CH2OH)] 4 [SO4] 2{Cd[S2CN(iPr)CH2CH2OH]2}2 (4) and the salt [iPrNH2(CH2CH2OH)]{Cd[S2CN(iPr)CH2CH2OH] 3} (5). These arise as a result of decomposition/oxidation of the dithiocarbamate ligands. In each of 3 and 4 the binuclear {Cd[S2CN(iPr)CH2CH2OH]2}2 SI, as in 2, is observed strongly suggesting a thermodynamic preference for this form. [ABSTRACT FROM AUTHOR]

Crystallization of Cd[S2CN(iPr)CH2CH2OH]2 from ethanol yields the coordination polymer [{Cd[S2CN(iPr) CH2CH2OH]2}·EtOH]∞(1) within 3 h. When the solution is allowed to stand for another hour, the needles begin to dissolve and prisms emerge of the supramolecular isomer (SI), binuclear {Cd[S2CN(iPr)CH2CH2OH]2}2·2EtOH (2). These have been fully characterized spectroscopically and by X-ray crystallography. Polymeric 1 has 2-fold symmetry and features dithiocarbamate ligands coordinating two octahedral Cd atoms in a μ2k2-tridentate mode. Binuclear 2 is centrosymmetric with two ligands being μ2k2-tridentate as for 1 but the other two being k2-chelating leading to square pyramidal geometries. The conversion of the kinetic crystallization product, 1, to thermodynamic 2 is irreversible but transformations mediated by recrystallization (ethanol and acetonitrile) to related literature SI species, namely coordination polymer [{Cd[S2CN(iPr) CH2CH2OH]2}3·MeCN] and binuclear {Cd[S2CN(iPr)CH2CH 2 OH] 2}2·2H2O·2MeCN, are demonstrated, some of which are reversible. Three other crystallization outcomes are described whereby crystal structures were obtained for the 1:2 co-crystal {Cd[S2CN(iPr)CH2CH2OH]2}2:2[3-(propan- 2-yl)-1,3-oxazolidine-2-thione] (3), the salt co-crystal [iPr NH2(CH2CH2OH)] 4 [SO4] 2{Cd[S2CN(iPr)CH2CH2OH]2}2 (4) and the salt [iPrNH2(CH2CH2OH)]{Cd[S2CN(iPr)CH2CH2OH] 3} (5). These arise as a result of decomposition/oxidation of the dithiocarbamate ligands. In each of 3 and 4 the binuclear {Cd[S2CN(iPr)CH2CH2OH]2}2 SI, as in 2, is observed strongly suggesting a thermodynamic preference for this form. [ABSTRACT FROM AUTHOR]

The title 2:1 co-crystal, 2C7H5NO4⋅C14H14N4O2, in which the complete diamide molecule is generated by crystallographic inversion symmetry, features a three-molecule aggregate sustained by hydroxyl-O--H⋯N(pyridyl) hydrogen bonds. The p-nitrobenzoic acid molecule is non-planar, exhibiting twists of both the carboxylic acid and nitro groups, which form dihedral angles of 10.16 (9) and 4.24 (4)°, respectively, with the benzene ring. The diamide molecule has a conformation approximating to a Z shape, with the pyridyl rings lying to either side of the central, almost planar diamide residue (r.m.s. deviation of the eight atoms being 0.025 Å), and forming dihedral angles of 77.22 (6)° with it. In the crystal, three-molecule aggregates are linked into a linear supramolecular ladder sustained by amide-N--H⋯O(nitro) hydrogen bonds and orientated along [104]. The ladders are connected into a double layer via pyridyl- and benzene-C--H⋯O(amide) interactions, which, in turn, are connected into a three-dimensional architecture via it-it stacking interactions between pyridyl and benzene rings [inter-centroid distance = 3.6947 (8) Å]. An evaluation of the Hirshfeld surfaces confirm the importance of intermolecular interactions involving oxygen atoms as well as the it-it interactions. [ABSTRACT FROM AUTHOR]

Eleven compounds: goniomicin A (1), goniomicin B (2), goniomicin C (3), goniomicin D (4), tapisoidin (5), goniothalamin (6), 9-deoxygoniopypyrone (7), pterodondiol (8), liriodenine (9), benzamide (10) and cinnamic acid (11), were isolated from the stem bark of Goniothalamus tapisoides. All compounds were identified by spectroscopic analysis and, for known compounds, by comparison with published data. Goniothalamin (6) exhibited mild cytotoxic activity towards a colon cancer cell line (HT-29), with an IC50 value of 64.17 ± 5.60 μM. Goniomicin B (2) give the highest antioxidant activity in the DPPH assay among all compounds tested, with an IC50 of 0.207 μM. [ABSTRACT FROM AUTHOR]

Evidence for C-H...π(CuCl...HNCS) interactions, i.e. C-H...π(quasichelate ring) where a six-membered quasi-chelate ring is closed by an N-H...Cl hydrogen bond, is presented based on crystal structure analyses of (Ph3P)2Cu[ROC(=S)N(H)Ph]Cl. Similar intramolecular interactions are identified in related literature structures. Calculations suggest that the energy of attraction provided by such interactions approximates 3.5 kcal mol-1. [ABSTRACT FROM AUTHOR]

C10H22BiClN2O3S4, orthorhombic, Pca21 (no. 29), a = 8.1121(4) Å, b = 10.8634(5) Å, c = 20.7900(9) Å, V = 1832.1 ų, Z = 4, Rgt(F) = 0.0278, wRref(F²) = 0.0574, T = 100 K. [ABSTRACT FROM AUTHOR]

C26H37ClN2S4Sn, monoclinic, C2/c (no. 15), a = 29.2206(11) Å, b = 10.6749(4) Å, c = 19.6877(7) Å, β = 104.411(4)°, V = 5947.9 ų, Z = 8, Rgt(F) = 0.0235, wRref(F²) = 0.0545, T = 100 K. [ABSTRACT FROM AUTHOR]

The article discusses the crystal structure of 3-(propan-2-yl)-1,3-oxazolidine-2-thione, whose chemical formulae is C6H11NOS. Topics discussed include its physical properties, chemical formula, chemical structure, and its atomic coordinates and displacement parameters. It is noted that functionalised dithiocarbamate ligands offer opportunities in crystal engineering.

The article discusses the crystal structure of tris[N,N-bis(2-hydroxyethyl)-dithiocarbamato-κ2S,S']-chromium(III), whose chemical formulae is C15H30CrN3O6S6. Topics discussed, include its physical properties, chemical formula, chemical structure, and its atomic coordinates and displacement parameters.

The Ni atom in the crystal structure of the title compound, [Ni(C5H5N)2(C16H10BrN4O3)2]·2C5H5N, lies on a special position of site symmetry 2 in an all- cis octa­hedral geometry. [ABSTRACT FROM AUTHOR]

The Zn atom in the title compound, [Zn(C14H6BrO3)2(C5H5N)2], lies on a centre of inversion. It is chelated by the bromo-substituted hydroxy­anthro­quinone mol­ecule and is coordinated by the pyridine mol­ecules in an all- trans octahedral geometry. [ABSTRACT FROM AUTHOR]

In the title mol­ecule, C14H10BrN3OS, the indole moiety is twisted by 36.0 (2)° with respect to the disordered thienyl group and the nitro­gen-bound H atoms interact with the amide O atoms of symmetry-related mol­ecules, resulting in an N—H·O hydrogen-bonded layer structure. [ABSTRACT FROM AUTHOR]

In the title structure, C14H10N4O2, the pyridyl ring is twisted with respect to the central —C(=O)—NH—N= fragment by 17.7 (1)°, whereas the indole fused-ring system is almost coplanar with this fragment. Molecules are linked into a linear chain motif by N—H·O hydrogen bonds. [ABSTRACT FROM AUTHOR]

Molecules of the title compound, C16H16N2O3S, are linked by N—H·S hydrogen bonds to form centrosymmetric dimers [N·S = 3.4501 (13) Å]. The N′-phenyl and N-phenyl rings are twisted by 52.7 (1) and 23.3 (1)°, respectively, from the essentially planar —NHC(=S)NC(=O)— moiety. [ABSTRACT FROM AUTHOR]

In the title structure, C16H12N4O3·0.5H2O, the uncoordinated water mol­ecule lies on a special position of site symmetry 2; O—H⋯O and N—H⋯O hydrogen bonds link the water and organic mol­ecules into a layer structure. [ABSTRACT FROM AUTHOR]

The amine N atom of the isatin portion of the title compound (systematic name: 2-oxo-2,3-dihydro-1 H-indole-3-carbaldehyde benzoylhydrazone), C15H11N3O2, forms a hydrogen bond with the amide O atom of the benzoyl­hydrazone portion of a symmetry-related mol­ecule, giving rise to a hydrogen-bonded chain structure that propagates by a glide plane along the c axis of the monoclinic unit cell. [ABSTRACT FROM AUTHOR]

The amine N atom of the isatin portion of the title compound (systematic name: 2-oxo-2,3-dihydro-1 H-indole-3-carbaldehyde benzoylhydrazone), C15H11N3O2, forms a hydrogen bond with the amide O atom of the benzoyl­hydrazone portion of a symmetry-related mol­ecule to give rise to a hydrogen-bonded chain structure that propagates by a twofold screw axis along the a axis of the ortho­rhom­bic unit cell. [ABSTRACT FROM AUTHOR]

C10H22BiClN2O3S4, orthorhombic, Pca21 (no. 29), a = 8.1121(4) Å, b = 10.8634(5) Å, c = 20.7900(9) Å, V = 1832.1 ų, Z = 4, Rgt(F) = 0.0278, wRref(F²) = 0.0574, T = 100 K. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title 2:1 co-crystal, 2C8H8O2·C14H14N4O2, comprises an acid mol-ecule in a general position and half a di-amide mol-ecule, the latter being located about a centre of inversion. In the acid, the carb-oxy-lic acid group is twisted out of the plane of the benzene ring to which it is attached [dihedral angle = 28.51 (8)°] and the carbonyl O atom and methyl group lie approximately to the same side of the mol-ecule [hy-droxy-O-C-C-C(H) torsion angle = -27.92 (17)°]. In the di-amide, the central C4N2O2 core is almost planar (r.m.s. deviation = 0.031 Å), and the pyridyl rings are perpendicular, lying to either side of the central plane [central residue/pyridyl dihedral angle = 88.60 (5)°]. In the mol-ecular packing, three-mol-ecule aggregates are formed via hy-droxy-O-H⋯N(pyrid-yl) hydrogen bonds. These are connected into a supra-molecular layer parallel to (12[Formula: see text]) via amide-N-H⋯O(carbon-yl) hydrogen bonds, as well as methyl-ene-C-H⋯O(amide) inter-actions. Significant π-π inter-actions occur between benzene/benzene, pyrid-yl/benzene and pyrid-yl/pyridyl rings within and between layers to consolidate the three-dimensional packing.

New thiosemicarbazide derivatives 2-6 were synthesised by reacting 2-(ethylsulfanyl)benzohydrazide with various aryl isothiocyanates. The cyclisation of compounds 2-6 under reflux conditions in a basic medium (aqueous NaOH, 4 N) yielded compounds 7-11 that contain a 1,2,4-triazole ring. All of the synthesised compounds were screened for their antioxidant activities. Compounds 2, 3, and 7 showed better radical scavenging in a 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay, with IC50 values of 1.08, 0.22, and 0.74 µg/mL, respectively, compared to gallic acid (IC50, 1.2 µg/mL). Compound 3 also showed superior results in a ferric reducing antioxidant power (FRAP) assay (3054 µM/100 g) compared to those of ascorbic acid (1207 µM/100 g).