Search

Treating the amide acetanilide (N‐phenylacetamide, C8H9NO) with aqueous strong acids allowed the structures of five hemi‐protonated salt forms of acetanilide to be elucidated. N‐(1‐Hydroxyethylidene)anilinium chloride–N‐phenylacetamide (1/1), [(C8H9NO)2H][Cl], and the bromide, [(C8H9NO)2H][Br], triiodide, [(C8H9NO)2H][I3], tetrafluoroborate, [(C8H9NO)2H][BF4], and diiodobromide hemi(diiodine), [(C8H9NO)2H][I2Br]·0.5I2, analogues all feature centrosymmetric dimeric units linked by O—H...O hydrogen bonds that extend into one‐dimensional hydrogen‐bonded chains through N—H...X interactions, where X is the halide atom of the anion. Protonation occurs at the amide O atom and results in systematic lengthening of the C=O bond and a corresponding shortening of the C—N bond. The size of these geometric changes is similar to those found for hemi‐protonated paracetamol structures, but less than those in fully protonated paracetamol structures. The bond angles of the amide fragments are also found to change on protonation, but these angular changes are also influenced by conformation, namely, whether the amide group is coplanar with the phenyl ring or twisted out of plane. [ABSTRACT FROM AUTHOR]

The structures of four salt forms of dopamine are reported. These are dopamine [2‐(3,4‐dihydroxyphenyl)ethan‐1‐aminium] benzoate, C8H12NO2+·C7H5O2−, I, dopamine 4‐nitrobenzoate, C8H12NO2+·C7H4NO4−, II, dopamine ethanedisulfonate, 2C8H12NO2+·C2H4O6S22−, III, and dopamine 4‐hydroxybenzenesulfonate monohydrate, C8H12NO2+·C6H5O4S−·H2O, IV. In all four structures, the dopamine cation adopts an extended conformation. Intermolecular interaction motifs that are common in the salt forms of tyramine can be found in related dopamine structures, but hydrogen bonding in the dopamine structures appear to be more variable and less predictable than for tyramine. Packing analysis discovered three dopamine‐containing groups of structures that can be described as isostructural with regards to the cation positions. Two of these groups contain both dopamine and tyramine species, and one of these is also highly variable in other ways too, containing anhydrous and hydrated forms, different anion types and ionized and neutral phenylethylamine species. As such, the group illustrates that packing behaviour can be robust and similar even where intermolecular interactions such as hydrogen bonds are very different. [ABSTRACT FROM AUTHOR]

Focusing mainly on sodium 2‐ethylhexanoate, this study reveals that the carboxylate exists as a dimer in MeOD solution as evidenced by Diffusion Ordered NMR SpectroscopY (DOSY). Two crystalline varieties with distinct polymeric structures have been synthesised and crystallographically characterised. A mixed 1,10‐phenanthroline–water solvate [{(C5H10)(C2H5)COONa.(H2O)[1,10‐phen]}2]∞ contains dimeric [Na(OH2)]2 subunits, which propagate through hydrogen bonds between O atoms of the carboxylate and OH water bonds. Adjacent polymeric chains interdigitate with each other through π−π interactions between 1,10‐phen rings. Solvent‐free sodium 2‐ethylhexanoate has five‐coordinate cations comprising one bidentate chelating and three monodentate carboxylate oxygen atoms. Here, the packing arrangement is different with the central hydrophilic (NaO2)∞ core surrounded by a wrapping of disordered alkyl groups. A similar polymeric structure is observed for the crystalline DMSO‐solvated sodium valproate [{(C3H7)(C4H8)COONa.(DMSO)}]∞. This adopts a layered arrangement comprising alternating sodium carboxylate hydrophilic layers and hydrophobic organic bilayers. [ABSTRACT FROM AUTHOR]

The complete nona­nuclear cluster in bis­[1,3-bis­(2,6-di­methyl­phen­yl)imid­azol­ium] di-μ-chlorido-tetra­chlorido­octa­kis­(μ-3,5-di­methyl­pyrazolato)hexa-μ3-hydroxido-nona­copper(II) chloro­form disolvate, [HIXy]2[Cu9(μ-pz*)8(μ3-OH)6(μ2-Cl)2Cl4]·2CHCl3 or (C19H21N2)2[Cu9(C5H7N2)8Cl6(OH)6]·2CHCl3, where pz* is the 3,5-di­methyl­pyrazolyl anion, C5H7N2−, and HIXy is the 1,3-bis­(2,6-di­methyl­phen­yl)imidazolium cation, C19H21N2+, is generated by a crystallographic centre of symmetry with a square-planar CuII ion bound to four μ3-OH ions lying on the inversion centre. Of the four remaining unique CuII atoms, three adopt CuN2O2Cl square-pyramidal coordination geometries with the chloride ion in the apical position and one has a distorted CuN2OCl tetra­hedral geometry. The dianionic nona­nuclear core can be described as a 24-membered [CuNN]8 ring that contains a Cu9O6Cl6 core. The cluster features three intramolecular O—H...Cl hydrogen bonds. In the crystal, weak C—H...N and C—H...Cl inter­actions link the components. Polynuclear paramagnetic clusters of this type are of considerable inter­est due to their relevance to both the bioinorganic and single-mol­ecule magnets research fields. [ABSTRACT FROM AUTHOR]

The structures of two hy­droxy-thio­phenone derivatives related to the anti­biotic thiol­actomycin are presented. These are the racemic 3-hy­droxy-2,4-dimethyl-2H-thio­phen-5-one, C6H8O2S, and 3-hy­droxy-4-methyl-2H-thio­phen-5-one, C5H6O2S. The main structural feature of both compounds is C(6) hydrogen-bonded chains formed between the OH and C=O groups. In achiral C5H6O2S, these chains propagate only by translation, corresponding to x + 1 y, z. However, in contrast, for racemic C6H8O2S the hydrogen-bonded chains propagate through a −x 3/2+1/2, y 1/2 + 1/2, z operation, giving chains lying parallel to the crystallographic b-axis direction that are composed of alternate R and S enanti­omers. The crystals of 3-hydroxy-4-methyl-2H-thiophen-5-one were found to be twinned by a 180° rotation about the reciprocal 001 direction. In the final refinement the twin ratio refined to 0.568 (2):0.432 (2). [ABSTRACT FROM AUTHOR]

Abstract: Expanding the scope and applications of anionic N‐heterocyclic carbenes (NHCs), a novel series of magnesium NHC complexes is reported using a mixed sodium–magnesium approach. Sequential reactivity of classical imidazol‐ 2‐ylidene carbene IPr with NaR and MgR2 (R=CH2SiMe3) affords [(THF)3Na(μ‐IPr−)MgR2(THF)] (2) [IPr−=:C{[N(2,6‐iPr2C6H3)]2CHC] containing an anionic NHC ligand, whereas surprisingly sodium magnesiate [NaMgR3] fails to deprotonate IPr affording instead the redistribution coordination adduct [IPr2Na2MgR4] (1). Compound 2 undergoes selective C2‐methylation when treated with MeOTf furnishing novel abnormal NHC complex [{aIPrMeMgR2}2] (3). Dissolving 3 in THF led to the dissociation of this complex into MgR2 and aIPrMe with the latter isomerizing to the olefinic NHC IPr=CH2. The ability of 2 and 3 to transfer their anionic and abnormal NHC ligands, respectively to AuI metal fragments has been investigated allowing the isolation and structural characterization of [RAu(μ‐IPr−)MgR(THF)2] (4) and [aIPrMeAuR] (5) respectively. In both cases transfer of an alkyl R group is observed. However while 3 can also transfer its abnormal NHC ligand to give 5, in 4 the anionic NHC still remains coordinated to Mg via its C4 position, whereas the {AuR} fragment occupies the C2 position previously filled by a donor‐solvated {Na(THF)3}+ cation. [ABSTRACT FROM AUTHOR]

The biologically active title compounds have been isolated from Hibiscus sabdariffa plants, hibiscus acid as a dimethyl sulfoxide monosolvate [systematic name: (2S,3R)-3-hydroxy-5-oxo-2,3,4,5-tetrahydrofuran-2,3-dicarboxylic acid dimethyl sulfoxide monosolvate], C6H6O7ºC2H6OS, (I), and hibiscus acid dimethyl ester [systematic name: dimethyl (2S,3R)-3-hydroxy-5-oxo-2,3,4,5- tetrahydrofuran-2,3-dicarboxylate], C8H10O7, (II). Compound (I) forms a layered structure with alternating layers of lactone and solvent molecules, that include a two-dimensional hydrogen-bonding construct. Compound (II) has two crystallographically independent and conformationally similar molecules per asymmetric unit and forms a one-dimensional hydrogen-bonding construct. The known absolute configuration for both compounds has been confirmed. [ABSTRACT FROM AUTHOR]

The title nitropyrrole-based compounds, C7H8N2O4, (I) (ethyl 4-nitro-1H-pyrrole-2-carboxylate), its derivative C12H14N2O4, (II) [ethyl 4-nitro-1-(4-pentynyl)-1H-pyrrole-2-carboxylate], C15H26N4O3, (III) {N-[3-(dimethyamino)propyl]-1-isopentyl-4-nitro-1H-pyrrole-2-carboxamide}, and C20H27N9O5, (IV) {1-(3-azidopropyl)-4-(1-methyl-4-nitro-1H-pyrrole-2-carboxamido)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide}, are intermediates used in the synthesis of modified DNA minor-groove binders. In all four compounds, the nitro groups lie in the plane of the pyrrole ring. In compounds (I) and (II), the ester groups also lie in the plane of the pyrrole ring. In compound (III), both of the other substituents lie out of the plane of the pyrrole ring. In the case of compound (IV), the coplanarity extends to the second pyrrole ring and through both amide groups. In the crystals of all four compounds, layer-like structures are formed, via a combination of N-H⋯O and C-H⋯O hydrogen bonds for (I), (III) and (IV), but by only C-H⋯O hydrogen bonds for (II). [ABSTRACT FROM AUTHOR]

The title chalcone (E)-1-(2-aminophenyl)-3-(4-chlorophenyl)prop-2-en-1-one was prepared with an excellent yield from a Claisen-Schmidt condensation reaction between o-aminoacetophenone and p-chlorobenzaldehyde. This product will be used as a key precursor for the development of an alternative route for the total synthesis of dubamine and graveoline alkaloids. Single crystals of the title compound suitable for X-ray diffraction were grown via slow evaporation in ethanol at room temperature. A complete crystallographic study was performed in depth to unequivocally confirm its structure and determine some interesting supramolecular properties. The crystal structure of the title o-aminochalcone, C15H12ClNO, shows two molecules per asymmetric unit (Z' = 2) and adopts an E configuration about the C=C double bond. In the title compound, the mean plane of the non-H atoms of the central chalcone fragment C--C(O)--C--C--C is as follows: [r.m.s. deviation = 0.0130 Å for A-B and 0.0043 for C-D molecules]. In the crystal, molecules are linked by N--H...N and C--H...O, hydrogen bonds forming edge-fused R6 6(46) rings parallel to (100). Additionally, N--H...O hydrogen bonds generate a three-dimensional network. [ABSTRACT FROM AUTHOR]

Thiswork details a crystal engineering strategy to obtain a novelsolid form of the liquid drug molecule propofol using isonicotinamideas a cocrystal former. Knowledge of intermolecular hydrogen bondedsupramolecular synthons has been exploited to select a potential cocrystalformer based on the likely growth unit formed. The structure of thecocrystal, solved using single-crystal X-ray diffraction, is reported,confirming the molecular packing and key intermolecular interactionsadopted in the novel solid form. The potential to enhance a drug’sproperties is demonstrated by an increased melting point comparedto the native drug form, such that the liquid drug becomes a stablesolid at room temperature. Unusually, the propofol/isonicotinamidecomplex has three structurally similar, temperature-dependent polymorphs,and the crystal structure of each form is reported herein. [ABSTRACT FROM AUTHOR]

The structures of two anhydrous salt phases of theophylline, namely 1,3-dimethyl-2,6-dioxo-7 H-purin-9-ium tetrafluoroborate, C7H9N4O2+·BF4−, and 1,3-dimethyl-2,6-dioxo-7 H-purin-9-ium chloride, C7H9N4O2+·Cl−, are reported together with the structures of two monohydrate salt forms, namely 1,3-dimethyl-2,6-dioxo-7 H-purin-9-ium chloride monohydrate, C7H9N4O2+·Cl−·H2O, and 1,3-dimethyl-2,6-dioxo-7 H-purin-9-ium bromide monohydrate, C7H9N4O2+·Br−·H2O. The monohydrate structures are mutually isostructural, with the cations and anions lying on crystallographic mirror planes ( Z′ = ). The main intermolecular interaction motif is a hydrogen-bonding network in the same mirror plane. The tetrafluoroborate structure is based on planar hydrogen-bonded theopylline cation dimers; the anions interact with the dimers in a pendant fashion. The anhydrous chloride structure has Z′ = 2 and in contrast to the other species it does not form planar hydrogen-bonded constructs, instead one-dimensional chains of cations and anions propagate parallel to the crystallographic c direction. An earlier report claiming to describe an anhydrous structure of theophylline hydrochloride is re-examined in light of these results. It is concluded that the earlier structure has been reported in the wrong space group and that it has been chemically misidentified. [ABSTRACT FROM AUTHOR]

The single-crystal diffraction structures of 38 salt forms of the base tyramine (4-hydroxyphenethylamine) are reported for the first time. Together with literature examples, these structures are discussed with respect to cation conformation, cation packing, hydrogen bonding and hydrate formation. It is found that isostructural cation packing can occur even with structurally different anions, with different hydration states and with different hydrogen bonding. Hydrate formation is found to be more likely both (i) when there is an increase in the total number of potential hydrogen bond acceptor and donor atoms; and (ii) when the ratio of potential hydrogen bond donor to acceptor atoms is low. [ABSTRACT FROM AUTHOR]

Three alkaline earth metal salts of phenylacetic acid were examined and all were found to have similar structural types to analogous salts of benzoic and halobenzoic acids. Thus, a synchrotron study shows that the cations in catena-poly[[[tetraaquamagnesium(II)]-μ-phenylacetato-κ2 O: O′] phenylacetate], {[Mg(C8H7O2)(H2O)4](C8H7O2)} n, form a one-dimensional coordination polymer that propagates through Mg-O-C-O-Mg interactions involving both crystallographically independent Mg centres ( Z′ = 2) and through translation along the a axis. The polymeric chains pack to give alternate inorganic layers and organic bilayers. The Ca and Sr species catena-poly[[[diaqua(phenylacetato-κ2 O, O′)calcium(II)]-μ3-phenylacetato-1′:1:1′′κ4 O: O, O′: O′] monohydrate], {[Ca(C8H7O2)2(H2O)2]·H2O} n, and catena-poly[[[diaqua(phenylacetato-κ2 O, O′)strontium(II)]-μ3-phenylacetato-1′:1:1′′κ4 O: O, O′: O′] monohydrate], {[Sr(C8H7O2)2(H2O)2]·H2O} n, are essentially isostructural. Both form one-dimensional coordination polymers through a carboxylate group that forms four M-O bonds. The polymeric chains propagate via 21 screw axes parallel to the b axis and are further linked in the bc plane by hydrogen bonding involving the non-metal-bound water molecule. Similarly to the Mg salt, both have inorganic layers that alternate with organic bilayers. [ABSTRACT FROM AUTHOR]

Describes the crystal structure of a novel organic compound. Van der Waals contacts; Displacement ellipsoids; Methylene chains; Hydrogen bonding; Centroid; Linkage of inversion-related molecules; Aromatic ring rotation.

Studies the crystal structure of three fluoro-substituted acetoacetanilides. Planar structure with intramolecular hydrogen bonding; Orientation of the ketone carbonyl group with respect to the amide; Effect of a fluorine substituent on crystal packing.

The structures of three methyl-substituted acetoacetanilides and of an azo pigment derived from one of them are presented and discussed together with a review of related known crystal structures. By considering the position of any aromatic substituents it is possible to predict whether the simple acetoacetanilides adopt planar structures with intramolecular hydrogen bonding or twisted structures featuring intermolecular hydrogen bonding. However, we find that the same crystal engineering rules cannot be applied to the related azo pigments: this is apparently due to the presence of an sp² atom which facilitates the adoption of planar conformations. The thermal properties of the acetoacetanilides were measured by DSC and are discussed with reference to their crystal structures. [ABSTRACT FROM AUTHOR]

The title compound, C8H12N2O2S, forms a supramolecular network based on N—H⋯N hydrogen-bonded centrosymmetric dimers that are linked in turn by N—H⋯O contacts. [ABSTRACT FROM AUTHOR]

Both the molecular and the crystal structures of the title compound, C9H14N2O2S, are similar to those of its 4-phenyl analogue. The supramolecular network is based upon N—H⋯N hydrogen-bonded centrosymmetric dimers linked by N—H⋯O contacts. [ABSTRACT FROM AUTHOR]

The 4-amino­pyridinium isonicotinate salt was isolated as a monohydrate, C5H7N ·C6H4NO ·H2O, with a layered cation–water–anion structure. Hydrogen-bonding between layers utilizes all hydrogen-bonding donors and acceptors, whilst π stacking dominates interactions within the organic layers. [ABSTRACT FROM AUTHOR]

In the title compound, C7H5ClO2.C3H7NO, the carboxyl­ic acid group of 4-chloro­benzoic acid is hydrogen bonded to a mol­ecule of N, N-di­methyl­form­amide via an R22(7) O—H⋯O/C—H⋯O motif. This motif takes precedence over the R22(8) O—H⋯O dimer arrangement observed in 4-chloro­benzoic acid itself. [ABSTRACT FROM AUTHOR]

The title compound, C6H7NO·C6H6O2, belongs to a series of mol­ecular systems based on methylpyridine N-oxides. The N-oxide molecule is located on a crystallographic twofold rotation axis, while the hydroquinone molecule is located on an inversion centre. The two components are linked by an O—H⋯O hydrogen bond with a distance of 2.675 (2) Å. In the crystalline environment, three-centre hydrogen bonds involving the N-oxide O atom with two hydro­quinone mol­ecules related by symmetry in the [001] direction are observed. [ABSTRACT FROM AUTHOR]

The nitration of 1-(triisopropyl­silyl)-1 H-pyrrole leads to a mixture of products following partial acid cleavage of the triisopropyl­silyl protecting group. Structural determination showed the isolated products to be the title compound, C13H24N22O2Si, and 2,4-dinitro­pyrrole. In the solid state, the title compound exists as discrete mol­ecules with only weak C—H⋯nitro hydrogen bonds between them. [ABSTRACT FROM AUTHOR]

Hydro­chloro­thia­zide forms a 1:2 solvate with N, N-dimethyl­acetamide (systematic name: 6-chloro-3,4-dihydro-2 H-1,2,4-benzothia­diazine-7-sulfonamide 1,1-dioxide dimethyl­acet­amide disolvate), C7H8ClN3O4S2·2C4H9NO. The compound crystallizes with one hydro­chorothia­zide and two disordered solvent mol­ecules in the asymmetric unit, with a hydrogen-bonding network comprising four N—H⋯O contacts. [ABSTRACT FROM AUTHOR]

Hydro­chloro­thia­zide forms a 1:1 solvate with N, N-dimethyl­formamide (systematic name: 6-chloro-3,4-dihydro-2 H-1,2,4-benzothia­diazine-7-sulfonamide-1,1-dioxide dimethyl­form­amide solvate), C7H8ClN3O4S2·C3H7NO. The compound crystallizes with two mol­ecules of hydro­chloro­thia­zide and two solvent mol­ecules in the asymmetric unit and displays an extensive hydrogen-bonding network. [ABSTRACT FROM AUTHOR]

The first example of a stable phenylogous enol, resulting from an extended keto-enol tautomerization across a benzene ring, is described. The enol has been isolated, and its structure was proven by X-ray crystallography. The equilibrium between the keto- and enol-tautomers has been extensively studied and quantified in solution by NMR and UV-vis spectroscopy. The position of equilibrium showed a linear correlation to the Kamlet-Taft solvatochromic scale for solvent H-bond acceptor strength (βOH). and the equilibrium was proven lobe fully dynamic, obeying first-order equilibrium kinetics. To attempt to explain why enolization occurs, at what surprisingly appears to be the expense of aromatic resonance stabilization, various structural features have been considered and explored further with the aid of MO calculations. Nucleus independent chemical shift (NICS) index of aromaticity calculations for each of the rings comprising both tautomers showed that while the central benzene ring loses aromaticity on enolization, the α-keto-lactone ring showed an unexpected and significant antitlromaticity in the keto-tautomer, which is by no means intuitive. The loss of stabilization energy associated with the central benzene ring is, therefore, to a certain degree compensated by removal of the antitiromatic destabilization of the α-keto-lactone ring rendering the two structures much closer in energy than would otherwise be expected. [ABSTRACT FROM AUTHOR]

Hydro­chloro­thia­zide forms a 1:1 solvate with 1,4-dioxane, C7H8ClN3O4S2·C4H8O2 [systematic name: 6-chloro-3,4-di­hydro-2 H-1,2,4-benzothia­diazine-7-sulfonamide 1,1-dioxide–1,4-dioxane ( )]. The asymmetric unit comprises one mol­ecule of hydro­chloro­thia­zide and halves of two solvent mol­ecules arranged around inversion centres. The structure contains a hydrogen-bonding network comprising three N—H⋯O and one N—H⋯N hydrogen bonds. [ABSTRACT FROM AUTHOR]

Hydro­chloro­thia­zide forms a 1:1 solvate with aniline, C7H8ClN3O4S2·C6H7N. The crystal structure contains a hydrogen-bonding network comprising two N—H⋯N and three N—H⋯O contacts. [ABSTRACT FROM AUTHOR]

In the title compound, C15H12N2O·0.5C5H4O2, carbamazepine mol­ecules retain the R22(8) N—H⋯O hydrogen-bonded dimer arrangement observed in the crystal structures of each of the four known an­hydro­us polymorphs. The furfural mol­ecule is located between adjacent carbamazepine dimers and is hydrogen bonded to only one of the anti-oriented NH groups available on the dimer. [ABSTRACT FROM AUTHOR]

In the title compound, C15H12N2O·C3H7NO, carbamazepine mol­ecules form the R22(8) N—H⋯O hydrogen-bonded dimer arrangement observed in the crystal structures of each of the four known an­hydro­us polymorphs. The mol­ecules of N, N-di­methyl­form­amide are located between adjacent carbamazepine dimers and form an N—H⋯O hydrogen bond to the anti-oriented NH group of the carbox­amide moiety of carbamazepine. [ABSTRACT FROM AUTHOR]

• The Schiff-base ligand, N-2-(6-methylpyridyl)-2-hydroxy-1-naphthaldimine (1) and its hitherto unknown chelate from Ni(II) salt, bis[N-2-(6-methylpyridyl)-2-oxo-1-naphthaldimnato-k3N^N^O] nickel(II) (2) have been reported. • X-ray diffraction study shows zwitter ionic keto-amine tautomer form of planar Schiff base 1 that crystallizes in orthorhombic crystal system (space group Pbca) and exists as stacked column of dimeric segments in 3D formed by C13 ̶ H13A ··· O1i hydrogen bonds. • While the chelate 2 crystallizes in monoclinic crystal system, (space group I2/a) and the NiN 4 O 2 coordination kernel adopts distorted octahedral geometry around Ni+2 center. • The anticancer activity of 1 and 2 has been investigated using cytotoxicity measure (MTT assay), apoptosis assay, quantitative polymerase chain reaction (qPCR), and colony formation assays. • The Ni(II) metal complex 2, demonstrated dose-dependent cytotoxicity in vitro, killing A549 lung cancer cells via an apoptotic pathway. In this work, syntheses of Schiff-base ligand, N-2-(6-methylpyridyl)-2-hydroxy-1-naphthaldimine ( 1 ) and its hitherto unknown chelate with a Ni(II) salt, bis[N-2-(6-methylpyridyl)-2-oxo-1-naphthaldimnato-k3N^N^O] nickel(II) ( 2 ) have been reported and characterized by spectral techniques (IR, 1H NMR, Mass). Solid state structures and non-covalent interactions persisting in 1 and 2 are studied by Density Functional Theory (DFT) optimizations and Hirshfeld Surface (HS) analysis. X-ray diffraction (XRD) study shows zwitter ionic keto-amine tautomer form of planar Schiff base 1 that exists as dimer formed by C13 ̶ H13A ··· O1i [(i) -x+1, -y, -z+1] hydrogen bonds and distorted octahedral geometry around Ni+2 center in chelate 2, where overall crystal structure stability may be attributed to weak C ̶ H ··· π, π ··· π stacking, van der Waals interactions, and C ̶ H ··· O type intermolecular hydrogen bonds. The HS study and 2D Finger Print (FP) plots corroborate well with XRD data and show prominent O ··· H/H ··· O spikes (2.2 Å < d e + d i < 2.3 Å) and C ··· H/H ··· C (2.5 Å < d e + d i < 2.6 Å) spikes that arise from C ̶ H ··· O type H-bonds and C ̶ H ··· π interactions respectively, along with significant C ··· C interactions (d e + d i ∼ 3.3 Å) due to π ··· π stacking (2). The anticancer activity has been investigated by using cytotoxicity measure (MTT assay), apoptosis assay, quantitative polymerase chain reaction (qPCR), and colony formation assays. The Ni(II) metal complex demonstrates dose-dependent cytotoxicity in vitro , killing A549 lung cancer cells via an apoptotic pathway. [Display omitted] [ABSTRACT FROM AUTHOR]

Hydro­chloro­thia­zide forms a 1:1 solvate with dimethyl sulfoxide, C7H8ClN3O4S2·C2H6OS. The crystal structure contains a hydrogen-bonding network comprising three N—H⋯O contacts. [ABSTRACT FROM AUTHOR]

The supramolecular structure of the title mol­ecule, [Ca(C7H4ClO4S)(H2O)6](C7H4ClO4S)·H2O, contains alternating organic and inorganic layers along the b direction. The sulfonate group on one of the aryl units is coordinated to Ca, while the other does not form any inter­action with a Ca atom. [ABSTRACT FROM AUTHOR]

In the title compound [systematic name: 10,11-dihydro-5 H-dibenz[ b, f]azepine-5-carboxamide–ethanoic acid (1/1)], C15H14N2O·C2H4O2, the dihydro­carbamazepine and acetic acid mol­ecules are hydrogen bonded to form an R22(8) motif, which is further connected into a centrosymmetric double motif arrangement. [ABSTRACT FROM AUTHOR]

The solvate structure of 3,4-dichloro-1-nitro­benzene with aniline, 2C6H3Cl2NO2·C6H7N, is reported. Ribbons of 3,4-dichloro­nitro­benzene, formed by Cl⋯Cl and N—O⋯Cl inter­actions, are linked together via N—H⋯O hydrogen bonds with aniline into an undulating two-dimensional sheet. [ABSTRACT FROM AUTHOR]

The solvate structure of 3,4-dichloro-1-nitro­benzene with 1,4-dioxane, C6H3Cl2NO2·0.25C4H8N2, is reported. The asymmetric unit comprises two independent 3,4-dichloro-1-nitro­benzene mol­ecules and half of a 1,4-dioxane mol­ecule, the solvent molecule being disposed about a centre of inversion. Double chains of 3,4-dichloro-1-nitro­benzene are linked by Cl⋯Cl inter­actions and 1,4-dioxane mol­ecules via C—H⋯O hydrogen bonds into a two-dimensional sheet. [ABSTRACT FROM AUTHOR]