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In the title salt, poly[aqua[μ4-bis(malonato)borato]sodium], {[Na(C6H4BO8)]·H2O}n or Na+·[B(C3H2O4)2]−·H2O, the sodium cation exhibits fivefold coordination by four carbonyl O atoms of the bis(malonato)borate anions and a water O atom. The tetrahedral B atom at the centre of the anion leads to the formation of a polymeric three-dimensional framework, which is consolidated by C—H...O and O—H...O hydrogen bonds. A Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are H...O/O...H (49.7%), Na...O/O...Na (16.1%), O...O (12.6%), H...H (10.7%) and C...O/O...C (7.3%).

In the title compound, C19H20Cl2N2O, the seven-membered 1,4-diazepane ring adopts a chair conformation while the 4-chlorophenyl substituents adopt equatorial orientations. The chlorophenyl ring at position 7 is disordered over two positions [site occupancies 0.480 (16):0.520 (16)]. The dihedral angle between the two benzene rings is 63.0 (4)°. The methyl groups at position 3 have an axial and an equatorial orientation. The compound exists as a dimer exhibiting intermolecular N—H...O hydrogen bonding with R22(8) graph-set motifs. The crystal structure is further stabilized by C—H...O hydrogen bonds together with two C—Cl...π (ring) interactions. The geometry was optimized by DFT using the B3LYP/6–31 G(d,p) level basis set. In addition, the HOMO and LUMO energies, chemical reactivity parameters and molecular electrostatic potential were calculated at the same level of theory. Hirshfeld surface analysis indicated that the most important contributions to the crystal packing are from H...H (45.6%), Cl...H/H...Cl (23.8%), H...C/C...H (12.6%), H...O/O...H (8.7%) and C...Cl/Cl...C (7.1%) interactions. Analysis of the interaction energies showed that the dispersion energy is greater than the electrostatic energy. A crystal void volume of 237.16 Å3 is observed. A molecular docking study with the human oestrogen receptor 3ERT protein revealed good docking with a score of −8.9 kcal mol−1.

In the hydrated complex salt, [Ni(C9H14N2)2(H2O)2]Cl2·2H2O, the asymmetric unit comprises of half of the complex cation along with one chloride anion and one non-coordinating water molecule. The central nickel(II) atom is located on an inversion center and is coordinated in a trans octahedral fashion by four N atoms from two bidentate 1,2-diamino-1-phenylpropane ligands in the equatorial plane, and by two oxygen atoms from two water molecules occupying the axial sites. The five-membered chelate ring is in a slightly twisted envelope conformation. The crystal packing features O—H...Cl, N—H...O and N—H...Cl hydrogen bonds. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H...H (56.4%), O...H/H...O (16.4%) and H...Cl (13.3%) interactions. The crystal void volume was calculated to be 15.17%.

The asymmetric unit of the title molecule, C8H7NO3, consists of two molecules differing slightly in conformation and in their intermolecular interactions in the solid. The dihedral angle between the benzene and dioxolane rings is 0.20 (7)° in one molecule and 0.31 (7)° in the other. In the crystal, the two molecules are linked into dimers through pairwise O—H...N hydrogen bonds, with these units being formed into stacks by two different sets of aromatic π-stacking interactions. The stacks are connected by C—H...O hydrogen bonds. A Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are H...O/O...H (36.7%), H...H (32.2%) and C...H/H...C (12.7%).

Two crystallographically independent molecules are present in the asymmetric unit of the title compound, C14H11NO2, with virtually identical geometries. The carbazole units are planar. The hydroxy group at position 1, carbaldehyde group at position 2, and methyl group at position 8 (with the exception of two H atoms) are coplanar with the attached benzene rings. The dihedral angle between the two benzene rings is 2.20 (9)° in molecule A and 2.01 (9)° in molecule B. The pyrrole ring makes dihedral angles of 0.82 (10) and 1.40 (10)° [0.84 (10) and 1.18 (10)° in molecule B] with the (–CH3)-substituted and (–OH and –CHO) substituted benzene rings, respectively. The molecular structure is stabilized by the intramolecular O—H...O hydrogen bonds, while the crystal structure features N—H...O and C—H...O hydrogen bonds. A range of π–π contacts further stabilizes the crystal structure.

In the title compound, C12H14BrN3O2, the pyrazole and benzene rings are nearly co-planar with a dihedral angle between the rings of 2.36 (5)°. In the crystal, inversion dimers linked by pairwise N—H...N hydrogen bonds generate R22(8) loops. The dimers are linked into a three-dimensional network by weak aromatic π–π stacking interactions [centroid–centroid separation = 3.7394 (6) Å] and C—H...O and C—H...Br hydrogen bonds.

In the title salt, poly[aqua­[μ4-bis­(malonato)borato]sodium], {[Na(C6H4BO8)]·H2O}n or Na+·[B(C3H2O4)2]-·H2O, the sodium cation exhibits fivefold coordination by four carbonyl O atoms of the bis­(malonato)borate anions and a water O atom. The tetra­hedral B atom at the centre of the anion leads to the formation of a polymeric three-dimensional framework, which is consolidated by C--H...O and O--H...O hydrogen bonds. A Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are H...O/O...H (49.7%), Na...O/O...Na (16.1%), O...O (12.6%), H...H (10.7%) and C...O/O...C (7.3%). [ABSTRACT FROM AUTHOR]

The syntheses and crystal structures of 3-(2-chloroethyl)-r-2,c-6-diphenylpiperidin-4-one, C19H20ClNO, (I), and 3-(2-chloroethyl)-r-2,c-6-bis(4-fluorophenyl)piperidin-4-one, C19H18ClF2NO, (II), are described. The piperidone ring adopts a chair conformation in (I), whereas a slightly distorted chair conformation is formed in (II). The dihedral angle between the mean plane of the phenyl rings is 59.1 (1)° in (I) and 76.1 (1)° in (II). The crystal packing features weak intermolecular N—H...O hydrogen bonds in each structure.

In the title compound, C19H20Cl2N2O, the seven-membered 1,4-diazepane ring adopts a chair conformation while the 4-chloro­phenyl substituents adopt equatorial orientations. The chloro­phenyl ring at position 7 is disordered over two positions [site occupancies 0.480 (16):0.520 (16)]. The dihedral angle between the two benzene rings is 63.0 (4)°. The methyl groups at position 3 have an axial and an equatorial orientation. The compound exists as a dimer exhibiting inter­molecular N—HO hydrogen bonding with R²2(8) graph-set motifs. The crystal structure is further stabilized by C—HO hydrogen bonds together with two C—Clπ (ring) inter­actions. The geometry was optimized by DFT using the B3LYP/6–31 G(d,p) level basis set. In addition, the HOMO and LUMO energies, chemical reactivity parameters and mol­ecular electrostatic potential were calculated at the same level of theory. Hirshfeld surface analysis indicated that the most important contributions to the crystal packing are from HH (45.6%), ClH/HCl (23.8%), HC/CH (12.6%), HO/OH (8.7%) and CCl/ClC (7.1%) inter­actions. Analysis of the inter­action energies showed that the dispersion energy is greater than the electrostatic energy. A crystal void volume of 237.16 ų is observed. A mol­ecular docking study with the human oestrogen receptor 3ERT protein revealed good docking with a score of −8.9 kcal mol−1. [ABSTRACT FROM AUTHOR]

Two novel N-alkylated isatin derivatives (2–3) were synthesized under phase-transfer catalysis conditions. Their condensation with hydrazine hydrate and phenylhydrazine in refluxing ethanol as solvent generates two series of isatin derivatives (3-hydrazono and 3-phenylhydrazono) (4–7). The structures synthesized are elucidated using UV/Vis, FTIR, 13C-NMR, 1H-NMR, and single crystal X-ray diffraction techniques of 2, 3, and 5. The experimental data were compared with the predicted ones obtained at the B3LYP/6-31G(d,p) level of theory. Relatively, good agreements were found between the calculated and experimental results. The intermolecular contacts in 2, 3, and 5 were investigated through the Hirshfeld surface analysis. The expected inhibitory efficiency of 2, 3, and 5 against cyclooxygenase-2 (COX-2) are investigated by their molecular docking into the binding site of COX-2, which revealed that 2 might have strong inhibition efficacy against COX-2 compared to 3. [ABSTRACT FROM AUTHOR]

The syntheses and crystal structure of 3-chloro-3-methyl-r-2,c-6-diphenylpiperidin-4-one, C18H18ClNO, (I), 3-chloro-3-methyl-r-2,c-6-di-p-tolylpiperidin-4-one, C20H22ClNO, (II), and 3-chloro-3-methyl-r-2,c-6-bis(4-chlorophenyl)piperidin-4-one, C18H16Cl3NO, (III), are described. In each structure, the piperidine ring adopts a chair conformation and dihedral angles between the mean planes of the phenyl rings are 58.4 (2), 73.5 (5) and 78.6 (2)° in (I), (II) and (III), respectively. In the crystals, molecules are linked into C(6) chains by weak N—H...O hydrogen bonds and C—H...π interactions are also observed.

The title compound, C17H13NO2, crystallizes with two conformationally very similar independent molecules (A and B) in the asymmetric unit. In the crystal, the individual molecules are linked by pairs of N—H...O hydrogen bonds forming A–A and B–B inversion dimers, with R22(10) rings. They stack alternately up the a-axis direction and are linked by C—H...π interactions, forming sheets parallel to the ab plane.

The asymmetric unit of the title compound (systematic name: 3,3,8,8-tetramethyl-1,4,6,9-tetraoxa-λ4-boraspiro[4.4]nonane-2,7-dione tetrahydrate), C8H12BO6·4H2O, consists of half a bis(2-methyllactato)borate molecule and two water molecules of solvation. In the crystal, O—H...O hydrogen bonds link the components into a three-dimensional network.

The title compound, C13H10INO, is not planar as the dihedral angle between the planes of the two aryl rings is 44.5 (9)°. The configuration about the central C=N bond is E, and there is an intramolecular O—H...N hydrogen bond which generates an S(6) ring. The molecular packing is stabilized by weak C—H...π interactions. The structure was refined as a two-component inversion twin.

The asymmetric unit of the title organic–inorganic hybrid salt, poly[[μ4-bis(2-methyllactato)borato]sodium], [Na(C8H12BO6)]n, comprises a sodium cation and a bis(2-methyllactato)borate anion. The sodium cation exhibits a [4 + 1] coordination by borate and carbonyl O atoms of the bis(2-methyllactato)borate anion, leading to a three-dimensional polymeric structure.

The asymmetric unit of the title organic–inorganic hybrid salt poly[aquabis[μ3-bis(2-methyllactato)borato]dipotassium], [K(C8H12BO6)(H2O)0.5]n, consists of one bis(2-methyllactato)borate anion, one potassium cation and one water molecule that shows half occupancy due to disorder around a twofold rotation axis. The potassium cation is pseudo-octahedrally coordinated by five O atoms of four symmetry-related bis(2-methyllactato)borate ligands and by the half-occupied water molecule. O—H...O hydrogen bonds between the water molecule and one of the borate O atoms of the bis(2-methyllactato)borate ligand are present in the crystal structure.

The asymmetric unit of the inorganic–organic hybrid salt, poly[aqua[μ4-bis(2-methyllactato)borato]rubidium], [Rb(C8H12BO6)(H2O)]n, comprises a rubidium cation, a bis(2-methyllactato)borate anion, and a water molecule of crystallization. The rubidium cation is pseudo-octahedrally coordinated by five O atoms from four bis(2-methyllactato)borate ligands and by a water molecule. The presence of four coordinating O atoms within the anion lead to the formation of a polymeric three-dimensional framework structure that is consolidated by additional O—H...O hydrogen-bonding interactions.

In the hydrated complex salt, [Ni(C9H14N2)2(H2O)2]Cl2•2H2O, the asymmetric unit comprises of half of the complex cation along with one chloride anion and one non-coordinating water molecule. The central nickel(II) atom is located on an inversion center and is coordinated in a trans octahedral fashion by four N atoms from two bidentate 1,2-diamino-1-phenylpropane ligands in the equatorial plane, and by two oxygen atoms from two water molecules occupying the axial sites. The five-membered chelate ring is in a slightly twisted envelope conformation. The crystal packing features O--H• • •Cl, N--H• • •O and N--H• • •Cl hydrogen bonds. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H• • •H (56.4%), O• • •H/ H• • •O (16.4%) and H• • •Cl (13.3%) interactions. The crystal void volume was calculated to be 15.17%. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the organic–inorganic hybrid salt, (C8H12NO)2[CdBr4], consists of two 4-methoxybenzylammonium cations and one [CdBr4]2− anion. The cations and anions are connected by a complex series of N—H...Br and C—H...Br hydrogen bonds. No π–π stacking interactions occur between the benzene rings but two C—H...π interactions are observed.

The asymmetric unit of the centrosymmetric organic–inorganic hybrid salt, {(C8H12N)2[CdBr4]}n, comprises of one 4-methylbenzylammonium cation and one half of a disordered [CdBr4]2− anion that is completed by application of mirror symmetry. The resulting CdBr6 octahedra share edges to form 2∞[CdBr4/2Br2/2]2− layers parallel to the ac plane. Cations and anions are connected by N—H...Br and C—H...Br hydrogen bonds. No π–π stacking interactions are observed between the benzene rings, but C—H...π interactions towards them are found.

The structure of the non-centrosymmetric organic–inorganic hybrid material, (C8H12N)2[ZnBr4], consists of two 4-methylbenzylammonium cations and one [ZnBr4]2− anion connected by N—H...Br and C—H...Br hydrogen bonds. The ZnII cation has a slightly distorted tetrahedral coordination environment. No π–π stacking interactions between the phenylene rings but C—H...π interactions towards them are observed. The structure was refined as a two-component inversion twin.

The title compound, C14H13NO, is not planar with the dihedral angle between the planes of the two aryl rings being 6.22 (11)°. The configuration about the imine bond is E. An intramolecular O—H...N hydrogen bond generates an S(6) loop. In the crystal, molecules assemble into columns parallel to the a axis. The methyl group is disordered over two positions rotated from each other by 60°.

In the title hydrated salt, C8H12N+·Br−·0.5H2O, which is isostructural with its chloride congener, the water O atom lies on a crystallographic twofold axis. In the crystal, the components are linked via C—H...Br, O—H...Br, N—H...Br and N—H...O hydrogen bonds to generate (100) sheets. The sheets are linked by two weak C—H...π interactions, generating a three-dimensional network.

In the title hydrated salt, C4H10NO3+·C7H7O3S−·H2O, an intramolecular C—H...O hydrogen bond in the cation generates an S(6) loop. In the crystal, carboxyl-O—H...O(sulfonate), hydroxyl-O—H...O(sulfonate), water-O—H...O(sulfonate, hydroxyl) and ammonium-N—H...O(water, carbonyl) hydrogen bonds link the components of the asymmetric unit into supramolecular layers parallel to (001).

The title compound, C13H10FNO, is essentially planar (r.m.s. deviation = 0.022 Å) and the dihedral angle between the planes of the two aryl rings is 0.69 (15)°. An intramolecular O—H...N hydrogen bond generates an S(6) ring. The crystal structure features C—H...O hydrogen bonds.

In the title salt, C8H12NO+·NO3−, the 4-methoxybenzylammonium cation lies in the mirror plane m of space group Pnma and is thus planar by symmetry. The nitrate anion is also planar by symmetry, with an N...;O group in the mirror plane and one O atom in a general position. The dihedral angle between the benzene ring and the planar nitrate anion is constrained to be exactly 90°, because of the relative special positions for both ions. In the crystal, the cations are connected to the anions by C—H...O, C—H...N, N—H...N and N—H...O hydrogen bonds. Further, the crystal structure also features two C—H...π interactions involving the benzene ring of the cation, forming a three-dimensional network.

In the title hydrated salt, C8H12N+·Cl−·0.5H2O, the water O atom lies on a crystallographic twofold axis. In the crystal, the cation, anion and water molecule are linked to one another via C—H...Cl, O—H...Cl, N—H...O and N—H...Cl hydrogen bonds. The crystal structure is further stabilized by two weak C—H...π interactions involving the benzene ring to form a three-dimensional network.

In the title compound, C24H24N2O [systematic name: (E)-3-benzyl-2,6-diphenylpiperidin-4-one oxime], the piperidine ring adopts a slightly distorted chair conformation and the phenyl rings and the benzyl group substituents are attached equatorially. The oxime group makes a dihedral angle of 42.88 (12)° with the piperidine ring. The dihedral angle between the phenyl rings is 71.96 (8)°. The benzyl ring makes dihedral angles of 63.01 (8) and 59.35 (8)° with the two phenyl rings. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming C(7) chains along the c axis. The chains are linked by C—H...π interactions, forming slabs lying parallel to the bc plane.

The title compound, C22H17NO4, crystallizes with two independent molecules (A and B) in the asymmetric unit. Each molecule exists as an E isomer with C—C=C—C torsion angles of −175.69 (17) and −178.41 (17)° in A and B, respectively. In molecule A, the planes of the terminal benzene rings are twisted by an angle of 26.67 (10)°, while the biphenyl unit is non-planar, the dihedral angle between the rings being 30.81 (10)°. The dihedral angle between the nitrophenyl ring and the inner phenyl ring is 6.50 (9)°. The corresponding values in molecule B are 60.61 (9), 31.07 (8) and 31.05 (9)°. In the crystal, molecules are arranged in a head-to-head manner, with the 3-nitrophenyl groups nearly parallel to one another. The A and B molecules are linked to one another via C—H...O hydrogen bonds, forming chains lying parallel to (-320) and enclosing R22(10) and R22(12) ring motifs. The methoxy group in both molecules is positionally disordered with a refined occupancy ratio of 0.979 (4):0.021 (4) for molecule A and 0.55 (4):0.45 (4) for molecule B.

The title compound, C18H16ClF2NO, contains one independent molecule in the asymmetric unit, with the piperidin-4-one ring adopting a slightly distorted chair conformation and an equatorial orientation of all the substituents except chlorine. A single weak intermolecular C—H...O interaction influences the crystal packing, forming infinite one-dimensional zigzag chains along the a axis. The structure was refined as a two-component inversion twin.

In the title compound, C13H10N2O3, the dihedral angle between the planes of the two aryl rings is 7.42 (10)°. An intramolecular O—H...N hydrogen bond generates an S(6) ring. The crystal structure features C—H...O hydrogen bonds.