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The synthesis and structural characterization of three families of coordination complexes synthesized from 4′‐phenyl‐2,2′:6′,2′′‐terpyridine (8, Ph‐TPY), 4′‐(4‐chlorophenyl)‐2,2′:6′,2′′‐terpyridine (9, ClPh‐TPY) and 4′‐(4‐methoxyphenyl)‐2,2′:6′,2′′‐terpyridine (10, MeOPh‐TPY) ligands with the divalent metals Co2+, Fe2+, Mn2+ and Ni2+ are reported. The compounds were synthesized from a 1:2 mixture of the metal and ligand, resulting in a series of complexes with the general formula [M(R‐TPY)2](ClO4)2 (where M = Co2+, Fe2+, Mn2+ and Ni2+, and R‐TPY = Ph‐TPY, ClPh‐TPY and MeOPh‐TPY). The general formula and structural and supramolecular features were determinated by single‐crystal X‐ray diffraction for bis(4′‐phenyl‐2,2′:6′,2′′‐terpyridine)nickel(II) bis(perchlorate), [Ni(C21H15N3)2](ClO4)2 or [Ni(Ph‐TPY)2](ClO4)2, bis[4′‐(4‐methoxyphenyl)‐2,2′:6′,2′′‐terpyridine]manganese(II) bis(perchlorate), [Mn(C22H17N3O)2](ClO4)2 or [Mn(MeOPh‐TPY)2](ClO4)2, and bis(4′‐phenyl‐2,2′:6′,2′′‐terpyridine)manganese(II) bis(perchlorate), [Mn(C21H15N3)2](ClO4)2 or [Mn(Ph‐TPY)2](ClO4)2. In all three cases, the complexes present distorted octahedral coordination polyhedra and the crystal packing is determined mainly by weak C—H...π interactions. All the compounds (except for the Ni derivatives, for which FT–IR, UV–Vis and thermal analysis are reported) were fully characterized by spectroscopic (FT–IR, UV–Vis and NMR spectroscopy) and thermal (TGA–DSC, thermogravimetric analysis–differential scanning calorimetry) methods. [ABSTRACT FROM AUTHOR]

The water‐soluble compound [Ru3O(CH3COO)6(4‐ampy)3]Cl (1, 4‐ampy=4‐aminopyridine) was evaluated in terms of its biologically relevant properties. Compound 1 participates in a hydrogen bonding network which includes the NH2 substituents of the ancillary ligands, methanol molecules, the Cl− counter‐ion, and a non‐conventional hydrogen bond with the neighboring 4‐ampy molecules′ π‐cloud, as determined by X‐ray measurements. One protonation equilibrium was observed at pH values below 2.3. Additionally, the compound exhibited a partition coefficient value of −0.86 (±0.07), indicating that it is highly hydrophilic. At 37 0C and pH=7.4 (phosphate buffer), compound 1 shows moderate (Ksv=2.4 104 M−1) and spontaneous (ΔG=−26.4 kJ mol−1) binding to human serum albumin (HSA) through ground‐state association, which involves formation of hydrogen bonds (ΔH=−35.7 kJ mol−1 and, ΔS=−29.8 J mol−1 K−1). Molecular docking calculations support the formation of hydrogen bonds between 1 and HSA, and suggest subdomain IIA (site I), which contains the Trp‐214 residue, as the primary interactive pocket, in agreement with the experimental static fluorescence quenching mechanism. Furthermore, a preliminary assay reveals that 1 has low cytotoxicity towards human glioblastoma U87‐MG cells. [ABSTRACT FROM AUTHOR]

This study addressed the formation of co‐crystals from Quercetin and Curcumin by mechanochemical treatment employing ball mill grinding. The binary system was initially studied using molecular complementarity and hydrogen bond propensity analysis structural tools available in Mercury software. This study was performed from CCDC reported structural data for Curcumin and Quercetin dihydrate used as starting reagents. Reaction conditions, such as Quercetin: Curcumin molar ratio, grinding time, and solvent‐assisted variables, were optimised to synthesise a new solid phase from the binary system. The synthesised product was characterised by differential scanning calorimetry, thermogravimetric analysis, Fourier transform infrared spectroscopy, scanning electron microscopy, and powder X‐ray diffraction techniques. Finally, to compare the anti‐oxidant capacities from the pure components, eutectic mixtures previously reported and the new crystalline phase was evaluated in vitro using the 1,1‐diphenyl‐2‐pycril‐hydrazylhydrate radical inhibition method. The co‐crystal phase and eutectic mixtures present higher anti‐oxidant activity with values around 5.0 mg/L compared to pure Quercetin (3,444 mg/L) and Curcumin (9,141 mg/L), using only half of the molecules. These results indicate Quercetin molecule is synergically active with the Curcumin molecule in the binary mixtures. [ABSTRACT FROM AUTHOR]

BACKGROUND: The purpose of this work was to investigate the potential use of zinc‐dithiocarbimate salts to control Hemileia vastatrix, the causal agent of the coffee leaf rust disease, and to evaluate their toxicity towards Apis mellifera, one of the most important coffee plant pollinators. RESULTS: Zinc‐dithiocarbimate salts were prepared and fully characterized by infrared, proton (1H) and carbon‐13 (13C) nuclear magnetic resonance and elemental analyses of carbon (C), hydrogen (H), nitrogen (N) and zinc (Zn). X‐ray diffraction technique studies confirmed the proposed structures. The salts inhibited the germination of H. vastatrix spores in vitro, with a 50% inhibitory concentration (IC50) from 12 to 18 μmol.L−1 and a 90% inhibitory concentration (IC90) from 23 to 26 μmol.L−1. Zinc‐dithiocarbimate salts with the best in vitro results were selected for in vivo experiments with Coffea arabica var Caturra and with the pollinator A. mellifera. The results were similar to those of Mancozeb, a broad‐spectrum contact fungicide, with a good control of the disease and low toxicity to the honeybee. CONCLUSION: The zinc‐dithiocarbimate complex salts have potential to control coffee leaf rust, with low toxicity to the pollinator insect. © 2022 Society of Chemical Industry. [ABSTRACT FROM AUTHOR]

In this work, a study of the secondary porosity of two zeolite‐based composites is carried out by small angle X‐ray scattering (SAXS) and N2 adsorption at 77 K. The composites were obtained by the inclusion of ZnO nanoparticles in a Cuban natural clinoptilolite by mechanosynthesis and 'in situ' methods. It was observed a decrease in the specific surface area as a result of ZnO nanoparticles inclusion from 149 m2 g−1 in the started material to 60 m2 g−1 in the composite prepared by in situ method, whereas the mesopore diameter remained almost constant. The results confirmed the presence of mesopores with diameter between 3 and 36 nm, with good match by both methodologies. These materials were developed in view of their future application as catalysts and adsorbents, where the presence of secondary porosity is key to favor the diffusion processes. [ABSTRACT FROM AUTHOR]

We employed (Z)‐N'‐[phenyl(pyrimidin‐2‐yl)methylene]nicotinohydrazide (2) and (Z)‐4‐(dimethylamino)‐N'‐[phenyl(pyrimidin‐2‐yl)methylene]benzohydrazide (3) as cores of dynamic chemical systems whose different states are modulated, in a reversible fashion, through specific physical and chemical stimuli. The structure of the compounds was determined by Nuclear Magnetic Resonance (NMR) techniques (1D and 2D) and confirmed by single‐crystal X‐ray diffraction. By Variable temperature (VT) 1H NMR experiments and DFT calculations, the conformational isomerism of 2 was studied and added as an additional input for the dynamic system. Additionally, 2 exhibits configurational E/Z isomerization mediated by pH variations and UV light. On the other hand, configurational isomerism locks an unlocks a tridentate pocket for metal cation coordination in both 2 and 3. All the different dynamic states configurational/conformational isomerism and locked and unlocked coordination constitute a development in the field of systems of multiple dynamics suitable for molecular machines. [ABSTRACT FROM AUTHOR]

The aim of the present study was to report the crystal structure and spectroscopic, electronic, supramolecular and electrostatic properties of a new polymorph of 4‐(pyridin‐2‐yl)pyrimidin‐2‐amine (C9H8N4). The compound was synthesized under microwave irradiation. The single‐crystal X‐ray structure analysis revealed an angle of 13.36 (8)° between the planes of the rings, as well as molecules linked by Nsp2—H...N hydrogen bonds forming dimers along the crystal. The material was analyzed by FT–IR vibrational spectroscopy, while a computational approach was used to elucidate the vibrational frequency couplings. The existence of Nsp2—H...N hydrogen bonds in the crystal was confirmed spectroscopically by the IR peaks from the N—H stretching vibration shifting to lower wavenumbers in the solid state relative to those in the gas phase. The supramolecular studies confirmed the formation of centrosymmetric R22(8) rings, which correspond to the formation of dimers that stack parallel to the b direction. Other weak C—H...π interactions, essential for crystal growth, were found. The UV–Vis spectroscopic analysis showed a donor–acceptor process, where the amino group acts as a donor and the pyridine and pyrimidine rings act as acceptors. The reactive sites of the molecule were identified and their quantitative values were defined using the electrostatic potential model proposed in the multifunctional wave function analyzer multiwfn. The calculated interaction energies between pairs of molecules were used to visualize the electrostatic terms as the leading factors against the dispersion factors in the crystal‐growth process. The docking results showed that the amino group of the pyrimidine moiety was simultaneously anchored by hydrogen‐bonding interactions with the Asp427 and His407 protein residues. This compound could be key for the realization of a series of syntheses of molecules that could be used as possible inhibitors of chronic myelogenous leukemia. [ABSTRACT FROM AUTHOR]

Experimental 13C solid‐state magic‐angle spinning (MAS) Nuclear Magnetic Resonance (NMR) as well as Density‐Functional Theory (DFT) gauge‐including projector augmented wave (GIPAW) calculations were used to probe disorder and local mobility in diethylcarbamazine citrate, (DEC)+(citrate)−. This compound has been used as the first option drug for the treatment of filariasis, a disease endemic in tropical countries and caused by adult worms of Wuchereria bancrofti, which is transmitted by mosquitoes. We firstly present 2D 13C─1H dipolar‐coupling‐mediated heteronuclear correlation spectra recorded at moderate spinning frequency, to explore the intermolecular interaction between DEC and citrate molecules. Secondly, we investigate the dynamic behavior of (DEC)+(citrate)− by varying the temperature and correlating the experimental MAS NMR results with DFT GIPAW calculations that consider two (DEC)+ conformers (in a 70:30 ratio) for crystal structures determined at 293 and 235 K. Solid‐state NMR provides insights on slow exchange dynamics revealing conformational changes involving particularly the DEC ethyl groups. [ABSTRACT FROM AUTHOR]

Transition metal complexes containing dimethyl sulfoxide (DMSO) are important precursors in catalysis and metallodrugs. Understanding the solid-state supramolecular structure is crucial for predicting the properties and biological activity of the material. Several crystalline phases of DMSO-coordinated iridium anions with different cations, potassium (1 a) and n-butylammonium (1 b), were obtained and their structures determined by X-ray crystallography. Compound (1 a) is present in two solvatomorphic forms: α and β; the β form contains disordered solvent water. In addition, the structures exhibit different rotamers of the trans-[IrCl4(DMSO)2]− anion with the trans-DMSO ligands being oriented in anti and gauche conformations. In consideration of these various conformers, the effects of the crystallized solvent and intermolecular interactions on the conformational preferences of the anion are discussed. In addition, density functional theory calculations were used to investigate the energies of the anions in the different conformations. It was found that hydrogen bonds between water and the DMSO complex stabilize the gauche conformation which is the least stable form of the trans-DMSO complex. Consequently, by controlling the number of hydrogen-bond donors and acceptors and the amount of water, it may be possible to obtain different solvatomorphs of clinically significant metallodrugs. [ABSTRACT FROM AUTHOR]

The article provides information on a study which examined the X-ray and density functional theory (DFT)-calculated structure of 4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid. The study particularly carried out structural, spectroscopic and theoretical studies. The DFT optimized structures at the B3LYP/6-311 G(d,p) and 6-31++G(d,p) while levels were compared with the experimentally determined molecular structure in the solid state.

Background and Purpose: The discovery of the pharmacological functions of nitric oxide has led to the development of NO donor compounds as therapeutic agents. A new generation of ruthenium NO donors, cis-[Ru(NO)(bpy)(2)L]X(n), has been developed, and our aim was to show that these complexes are able to lyse Trypanosoma cruzi in vitro and in vivo.Experimental Approach: NO donors were incubated with T. cruzi and their anti-T. cruzi activities evaluated as the percentage of lysed parasites compared to the negative control. In vivo, trypanocidal activity was evaluated by observing the levels of parasitaemia, survival rate and elimination of amastigotes in mouse myocardial tissue. The inhibition of GAPDH was monitored by the biochemical reduction of NAD(+) to NADH.Key Results: The NO donors cis-[Ru(NO)(bpy)(2)L]X(n) presented inhibitory effects on T. cruzi GAPDH (IC(50) ranging from 89 to 153 microM). The crystal structure of the enzyme shows that the inhibitory mechanism is compatible with S-nitrosylation of the active cysteine (cys166) site. Compounds cis-[Ru(NO)(bpy)(2)imN](PF(6))(3) and cis-[Ru(NO)(bpy)(2)SO(3)]PF(6), at a dose of 385 nmol.kg(-1), yielded survival rates of 80 and 60%, respectively, in infected mice, and eradicated any amastigotes from their myocardial tissue.Conclusions and Implications: The ruthenium compounds exhibited potent in vitro and in vivo trypanocidal activities at doses up to 1000-fold lower than the clinical dose for benznidazole. Furthermore, one mechanism of action of these compounds is via the S-nitrosylation of Cys166 of T. cruzi GAPDH. Thus, these compounds show huge potential as candidates for the development of new drugs for the treatment of Chagas's disease. [ABSTRACT FROM AUTHOR]

The first structurally characterized alkali metal phosphonate, the title compound, [K2(C6H6O3P)2(C3H7NO)(H2O)]n, has a complex structure, with layers parallel to the crystallographic bc plane consisting of two crystallographically independent K atoms sandwiched between the three types of ligands present in the structure, viz. water molecules, dimethylformamide molecules and two crystallographically independent phenylphosphonate ligands. Six O atoms coordinate to one K atom and seven to the other. The interlayer distance is 15.327 (4) Å. The K—O distances are in the range 2.739 (2)–2.932 (2) Å for the seven-coordinate K atom and 2.650 (2)–2.821 (2) Å for the six-coordinate K atom. [ABSTRACT FROM AUTHOR]

Discusses the preparation and structures of caesium lithium sulfate and caesium lithium rubidium sulfate in the context of simple and double sulfate polymorphism. Crystal structure of compounds; Use of X-ray diffraction for the determination of crystal structure; Crystallization system of compounds.

Studies the structure of two compounds, a zwitterion and a molecular compound,both of which belongs to bisphosphonate class of drugs. Applications of bisphosphonte compounds in the field of human health; Study of hydrogen bonding scheme in the crystal of zwitterion and intermolecular interactions in the second compound; Crystal packing diagrams for both compounds.

Reports on an appreciable degree of pyramidalization of the amine nitrogen (N) atom observed in 2-methyl-5-nitroaniline. Confirmation of the existence of polar chains; Description of the structure as non-polar layers with chains interlinked by centrosymmetric dimers; Implication that a relationship between molecular recognition patterns and crystal structures should not be assumed.

The article discusses a research study on the polymorphism of title compound (I) as a palladium precursor for obtaining new derivatives in inorganic synthesis. Researchers dissolved title compound (I) in warm ethanol and was vigorously shaken to form a new solution gaining a clear crystal that was used in an X-ray diffraction experiment. Results showed two independent molecules in a new polymorphic form of title compound (I) of the complex in triclinic cell.

The article presents a study about lupeol whose molecule is said to consist four six-membered rings and one five-membered ring, all fused in trans fashion. The structure of lupeol, showing the atom-numbering scheme is provided. It mentions the stabilization of the crystal packing by van der Waals interactions and intermolecular O-H...O hydrogen bonds.

Describes the crystal structure of the zinc salt of pamidronate. Therapeutic use; Binding strength of metal cations; Role of water in the metal-binding properties of bisphosphonates; Tetrahedral geometry; Zwitterions; Hydrogen-bonding geometry.

Examines the new monoclinic polymorph of methyl p-aminobenzoate (MAB). Presence of MAB in the intra- and inter-molecular geometries; Assessment of crystal-packing forces; Addition of molecular geometry.

The natural compound 5,10-di­hydroxy-2,2-di­methylpyrano­[3,2- b]­xanthen-6(2 H)-one (6-deoxy­jacareubin), C18H14O5, was isolated from leaves of Vismia latifolia (Guttiferae family). The compound has four six-membered rings. The mol­ecule has two planar benzeno­id and one planar pyran­oid ring, plus a pyran­oid ring in a distorted chair conformation. The crystal is stabilized by one intra- and one intermolecular hydrogen bond. [ABSTRACT FROM AUTHOR]

The title compound, raloxifene hydro­chloride, C28H28NO4S+·Cl−, belongs to the benzo­thio­phene class of antiosteoporotic drugs. In the molecular cation, the 2-phenol ring sustains a dihedral angle of 45.3 (1)° relative to the benzo­[ b]­thio­phene system. The benzo­[ b]­thio­phene and phenyl ring planes are twisted with respect to the carbonyl plane, with the smallest twist component occurring between the phenyl and carbonyl planes. The N atom bears the positive charge in the molecular cation and the piperidine ring adopts an almost perfect chair conformation. The Cl− anion is involved in the formation of N-H⃛Cl and O-H⃛Cl intermolecular hydrogen bonds, which lead to the formation of a layer of molecular cations. [ABSTRACT FROM AUTHOR]

Single crystals of the phenyl­coumarin named mammeigin (or mammea A/AA cycle D) [systematic name: 5-hydroxy-8,8-dimethyl-6-(3-methyl­butanoyl)-4-phenyl-2 H,8 H-pyrano[2,3- f]chromen-2-one], C25H24O5, were obtained in the course of a chemotaxonomic study of the Guttiferae family. Mammeigin was extracted from the fruits of Kilmeyera pumila. The structure reveals an infinite three-dimensional network stabilized by non-classical inter­molecular hydrogen bonds. [ABSTRACT FROM AUTHOR]

In the centrosymmetric molecule of the title compound, [Hg(C12H10O2P)2(C5H5N)2(C12H11O2P)2], the approximately octa­hedral Hg atom is coordinated by two each of phenyl­phosphinate, phosphinic acid and pyridine ligands. Each pair of phosphinic acid and phosphinate ligands features an intra­molecular hydrogen bond, so forming an eight-membered ring. [ABSTRACT FROM AUTHOR]

In the title compound, potassium 2-butyl-4-chloro-1-{[2′-(5-tetrazolido)­bi­phenyl-4-yl]­methyl}-1 H-imidazol-5-yl­methanol, K+·C22H22ClN6O−, the imidazole and tetrazole rings are at angles of 85.0 (2) and 51.8 (1)°, respectively, to the phenyl rings to which they are attached, while the dihedral angle between the latter two rings is 46.7 (1)°. The coordination sphere of the metal cation consists of six tetrazoyl N atoms, the methanol O atom and the π cloud of one of the phenyl rings. These interactions determine the formation of columns of molecular anions that lie parallel to the b axis, while hydrogen bonding contributes to intercolumnar cohesion. Far from the centre of the columns, the hydro­carbon chain is immersed in a hydro­phobic environment. [ABSTRACT FROM AUTHOR]

The title compound, disodium 3-ammonium-1-hydroxy­propyl­idene-1,1-bis­phospho­nate pentahydrate, 2Na+·C3H9NO7P22−·5H2O, is used for the diagnosis and treatment of a number of bone disorders. In the solid state, disodium pamidronate shows zwitterionic character and has four different modes of chelation to sodium. The metal is octahedrally coordinated by zwitterion and water O atoms. Both coordination to sodium and hydrogen bonding determine the packing in the crystal, which comprises columns lying parallel to the crystallographic a axis. [ABSTRACT FROM AUTHOR]

This work focused on analyzing the properties of N‐(5‐nitrothiazol‐2‐yl)furan‐2‐carboxamide (C8H5N3O4S, NTFC) as a possible inhibitor of the rheumatoid arthritis process. The synthesis of NTFC was carried out and good‐quality crystals were obtained and studied by NMR (1H and 13C), DEPT 135, UV–Vis, IR, MS and single‐crystal X‐ray diffraction. The structure of NTFC consists of two rings, thiazole and furan, and a central C—N—C(=O)—C segment, which appears to be planar. This central amide segment forms angles of 2.61 (10) and 7.97 (11)° with the planes of the thiazole and furan rings, respectively. The crystal structure of NTFC exhibits N—H…N, N—H…O and C—H…O hydrogen bonds, and C—H…π and π–π interactions that facilitate self‐assembly and the formation of hydrogen‐bonded dimers, which implies the appearance of R22(8) graph‐set motifs in this interaction. The stability of the dimeric unit is complemented by the formation of strong intramolecular C—S…O interactions of chalcogen character, with an S…O distance of 2.6040 (18) Å. Hirshfeld surface (HS) analysis revealed that O…H/H…O interactions were dominant, accounting for 36.8% of the total HS, and that N—H…N interactions were fundamental to the formation of the dimeric structure. The molecular electrostatic potential (MEP) map showed a maximum energy of 46.73 kcal mol−1 and a minimum of −36.06 kcal mol−1. The interaction energies of molecular pairs around NTFC are highest for those interactions linked by N—H hydrogen bonds. The properties of the NTFC ligand as a potential inhibitor of the DHODH (dihydroorotate dehydrogenase) enzyme were evaluated by molecular docking, showing coupling energies very close to those obtained with the control drug for rheumatoid arthritis, i.e. leflunomide. [ABSTRACT FROM AUTHOR]

In the title compound (systematic name: ( )-1-[(cyclo­hex­yloxy)carbonyl­oxy]ethyl 2-ethoxy-1-{[2′-(1 H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1 H-benzimidazole-7-carboxyl­ate), C33H34N6O6, the biphenyl­tetrazole moiety projects almost perpendicularly from the benzimidazole group. The planes of the three rings in the biphenyl­tetrazole moiety are staggered with respect to one another. In the benzimidazole system, the 2-ethoxy group is extended in the opposite direction with respect to the CH(Me)OCOO-c-hexyl double ester chain. An N—H⋯N hydrogen bond joins [010]-translated molecules to form a chain running along the b axis. [ABSTRACT FROM AUTHOR]

The title compound, C7H8N4O5, which is a potential anti-Chagas' derivative, was synthesized using a simple hydroxy­methyl­ation method in a basic medium with formaldehyde. The structure reveals two infinite two-dimensional networks in the ( 02) and (001) planes, stabilized by inter­molecular hydrogen bonds. [ABSTRACT FROM AUTHOR]

In the title compound, C12H7BrN6, the dihedral angle between the bromo­phenyl ring and planar pyrazolopyrimidine skeleton is 46.9 (8)°. The crystal packing is stabilized by N—H⋯N, C—H⋯N, N—H⋯Br and C—H⋯Br inter­actions. [ABSTRACT FROM AUTHOR]

In the title compound, C13H10BrNO2, the mean plane of the non-H atoms of the central amide C-N-C(=O)-C fragment (r.m.s. deviation = 0.004 Å) forms a dihedral angle of 73.97 (12)° with the hy-droxy-substituted benzene ring and 25.42 (19)° with the bromo-substituted benzene ring. The two aromatic rings are inclined to one another by 80.7 (2)°. In the crystal, mol-ecules are linked by O-H⋯O and N-H⋯O hydrogen bonds, forming chains along [010]. The chains are linked by weak C-H⋯O hydrogen bonds, forming sheets parallel to (100), and enclosing R (3) 3(17) and R (3) 2(9) ring motifs.

In the title compound, C10H6N4O5S, the mean plane of the non-H atoms of the central amide fragment C-N-C(=O)-C [r.m.s. deviation = 0.0294 Å] forms dihedral angles of 12.48 (7) and 46.66 (9)° with the planes of the thia-zole and benzene rings, respectively. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, forming chains along [001]. In addition, weak C-H⋯O hydrogen bonds link these chains, forming a two-dimensional network, containing R (4) 4(28) ring motifs parallel to (100).

In the title thia-zolidine-4-one derivative, C20H21NO6S, the central thia-zolidine ring is essentially planar (r.m.s. deviation for all non-H atoms = 0.0287 Å) and forms a dihedral angle of 88.25 (5)° with the meth-oxy-substituted benzene ring and 74.21 (4)° with the 1,3-benzodioxole ring. The heterocyclic ring (with two O atoms) fused to benzene ring adopts an envelope conformation with the non-ring-junction C atom as the flap. In the crystal, the mol-ecules are linked into chains along [001] through weak C-H⋯O inter-actions, forming R (4) 4(28) edge-fused rings.

The asymmetric unit of the title compound, [Re(C12H8N2)(C12H12N2)(CO)3]PF6.·CH3CN, contains one cation, one hexa-fluorido-phosphate anion and one aceto-nitrile solvent mol-ecule. The Re(I) ion is coordinated by two N atoms from the 1,10-phenanthroline ligand and one N atom from the 1,2-bis-(pyridin-4-yl)ethane ligand [mean Re-N = 2.191 (15) Å] and by three carbonyl ligands [mean Re-C = 1.926 (3) Å] in a distorted octa-hedral geometry. The electrostatic forces and weak C-H⋯F(O) hydrogen bonds pack cations and anions into the crystal with voids of 82 Å(3), which are filled by solvent mol-ecules. The crystal packing exhibits short inter-molecular O⋯O distance of 2.795 (5) Å between two cations related by inversion.

The structure of the title compound, C16H14O2, features a dihedral angle of 54.4 (3)° between the aromatic rings. The allyl group is rotated by 37.4 (4)° relative to the adjacent benzene ring. The crystal packing is characterized by numerous C-H⋯O and C-H⋯π inter-actions. Most of these inter-actions occur in layers along (011). The layers are linked by C-H⋯π inter-actions along [100], forming a three-dimensional network.

In the title picryl-substituted ester, C13H6BrN3O8, the mean plane of the central ester C-O-C(=O)-C fragment (r.m.s. deviation= 0.0186 Å) is rotated by 84.73 (7)° and 19.92 (12)° to the picryl and phenyl rings, respectively. In the crystal, the mol-ecules are linked by C-H⋯O inter-actions, forming centrosymmetric dimers enclosing R (2) 2(10) and R (2) 2(22) ring motifs along [001] and further helical chains of dimers enclosing R (2) 2(10) ring motifs along [010].

In the title compound, C12H9NO3S, the dihedral angle between the pyridine and benzene rings is 83.93 (7)°. In the crystal, pairs of O-H⋯O hydrogen bonds link the molecules, forming inversion dimers with graph-set notation R 2 (2)(22). These dimers are in turn linked by weak C-H⋯O hydrogen bonds along [100], forming R 2 (2)(8) rings.

In the title isobenzo-furan-one derivative, C20H15NO2, the planar fused-ring system (r.m.s. deviation for the 10 fitted atoms = 0.031 Å) forms dihedral angles of 63.58 (6) and 63.17 (8)° with the N-bound phenyl rings; the dihedral angle between the planes of these phenyl rings is 85.92 (7)°. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, involving both O atoms, forming helical supra-molecular chains along [001].

The title compound, C26H26S4, shows a dihedral angle of 76.64 (15)° between the central and peripheral benzene rings. An inversion center is located at the centroid of the thio-benzoyl ring. In the crystal, weak C-H⋯S inter-actions form C(5) chains along [001]. There are no classical hydrogen bonds.

In the title compound, C14H8ClNO5, the benzene rings form a dihedral angle of 19.55 (9)°. The mean plane of the central ester group [r.m.s. deviation = 0.024 Å] forms dihedral angles of 53.28 (13) and 36.93 (16)°, respectively, with the nitro- and chloro-substituted rings. The nitro group forms a dihedral angle of 19.24 (19)° with the benzene ring to which it is attached. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming C(7) chains, which run along [100].

In the title compound, C21H22N2O, the planes of the two six-membered rings make a dihedral angle of 89.51 (7)°. The pyrrolidine ring has a puckering amplitude q 2 = 0.418 (3) and a pseudo-rotation phase angle ϕ2 = -166.8 (5), adopting a twist conformation (T). The other five-membered ring has a puckering amplitude q 2 = 0.247 (2) and a pseudo-rotation phase angle ϕ2 = -173.7 (5), adopting an envelope conformation with the CH2 atom adjacent to the C atom common with the pyrrolidine ring as the flap. In the crystal, mol-ecules are linked via C-H⋯N, enclosing R (2) 2(20) rings, forming chains propagating along [100]. The aceto-nitrile group is disordered over two positions and was refined with a fixed occupancy ratio of 0.56:0.44.

In the title compound, C18H15N3O2, the benzo-furan ring system is essentially planar, the rings making a dihedral angle of 0.57 (9)°. The phenyl, furan and benzene rings subtend dihedral angles of 47.07 (10), 85.76 (7) and 86.04 (7)°, respectively, with the pyrazole ring. In the crystal, mol-ecules are linked by weak N-H⋯N, N-H⋯O and C-H⋯O inter-actions, generating edge-fused R 4 (4)(20), and R 1 (2)(7) rings linked into sheets which are parallel to (010).