Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the cocrystal between the Cu(II) complex of salicylic acid and uncoordinated piracetam.

The cocrystal (or supramolecular complex) between the Cu(II) complex of salicylic acid and uncoordinated piracetam has been synthesized. Its structure is characterized by elemental analysis, FT-IR, UV-Vis spectroscopy, and X-ray crystallography. Spectroscopic methods confirm the formation of the metal complex, while X-ray crystallography establishes the molecular and crystal structure of the obtained compound.

8-Hy-droxy-quinolinium tri-chlorido-(pyridine-2,6-di-carb-oxy-lic acid-κ ,,')copper(II) dihydrate.

The title compound, (CHNO)[CuCl(CHNO)]·2HO, was prepared by reacting Cu acetate dihydrate, solid 8-hy-droxy-quinoline (8-HQ), and solid pyridine-2,6-di-carb-oxy-lic acid (Hpydc), in a 1:1:1 molar ratio, in an aqueous solution of dilute hydro-chloric acid. The Cu atom exhibits a distorted CuONCl octa-hedral geometry, coordinating two oxygen atoms and one nitro-gen atom from the tridentate Hpydc ligand and three chloride atoms; the nitro-gen atom and one chloride atom occupy the axial positions with Cu-N and Cu-Cl bond lengths of 2.011 (2) Å and 2.

Bis(8-hy-droxy-quinolinium) naphthalene-1,5-di-sulfonate tetra-hydrate.

The inter-action between 8-hy-droxy-quinoline (8HQ, CHNO) and naphthalene-1,5-di-sulfonic acid (HNDS, CHOS) in aqueous media results in the formation of the salt hydrate bis-(8-hy-droxy-quinolinium) naphthalene-1,5-di-sulfonate tetra-hydrate, 2CHNO·CHOS ·4HO. The asymmetric unit comprises one protonated 8HQ cation, half of an NDS dianion symmetrically disposed around a center of inversion, and two water mol-ecules. Within the crystal structure, these components are organized into chains along the [010] and [10] directions through O-H⋯O and N-H⋯O hydrogen-bonding inter-actions, forming a di-periodic network parallel to (101).

Synthesis, crystal structure and Hirshfeld surface analysis of di-aqua-bis-(-phenyl-enedi-amine-κ,')nickel(II) naphthalene-1,5-di-sulfonate.

The reaction of -phenyl-enedi-amine (OPD), sodium naphthalene1,5-di-sulfonate (NaNDS) and nickel sulfate in an ethanol-water mixture yielded the title compound, [Ni(OPD)(HO)]·NDS or [Ni(CHN)(HO)](CHOS). This salt consists of a complex [Ni(OPD)(HO)] cation with two bidentate OPD ligands and aqua ligands, and a non-coordinating NDS anion, which is the double-deprotonated form of HNDS. The Ni atom is situated at a center of inversion and exhibits a slightly tetra-gonally distorted {ON} octa-hedral coordination environment, with four shorter equatorial Ni-N bonds [2.

Crystal structure and Hirshfeld surface analysis of 8-aza-niumylquinolinium tetra-chlorido-zincate(II).

The reaction of 8-amino-quinoline, zinc chloride and hydro-chloric acid in ethanol yielded the title salt, (CHN)[ZnCl], which consists of a planar 8-aza-n-ium-yl-quinolinium dication and a tetra-hedral tetra-chloro-zincate dianion. The 8-amino-quinoline moiety is protonated at both the amino and the ring N atoms. In the crystal, the cations and anions are connected by inter-molecular N-H⋯Cl and C-H⋯Cl hydrogen bonds, forming sheets parallel to (001).

Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).

The title compound, CHO, was synthesized in order to obtain its guest-free form because 'wheel-and-axle'-shaped mol-ecules tend to crystallize from solutions as solvates or host-guest mol-ecules. It crystallizes in the monoclinic space group 2/ with two crystallographically non-equivalent mol-ecules, one situated on an inversion center and the other on a twofold axis. The rod-like 1,3-diyne fragments have the usual linear geometry.

Synthesis, crystal structure and Hirshfeld surface analysis of -poly[[bis-(semicarbazide-κ ,)copper(II)]-μ-sulfato-κ :'].

The title polymer, [Cu(SO)(CHNO)] , has been synthesized from aqueous solutions of CuSO and semicarbazide. In the crystal structure, the Cu atoms are chelated by two neutral semicarbazide mol-ecules through the oxygen atom and a nitro-gen atom of the amino group. The remaining two positions of the Jahn-Teller-distorted octa-hedral coordination sphere are occupied by oxygen atoms of two sulfate anions in the axial positions.

Crystal structure, Hirshfeld surface analysis and DFT studies of tetra-kis-(μ-3-nitro-benzoato-κ : )bis-[(,-di-methyl-formamide-κ)copper(II)] di-methyl-formamide disolvate.

The title compound, [Cu(CHNO)(CHNO)]·(CHNO), is a binuclear copper(II) complex located on an inversion center midway between the two copper(II) cations. The asymmetric unit consists of one Cu cation, two 3-nitro-benzoato ligands, and two di-methyl-formamide (DMF) mol-ecules, one of which coordinates to the Cu cation and one is a solvate mol-ecule. The carboxyl-ate groups of the ligands bridge two Cu cations with a Cu-Cu distance of 2.

Crystal structure of -bis-[2-(1-benzotriazol-1-yl)acetato-κ]bis-(ethano-lamine-κ ,)copper(II).

The reaction of 2-(1-benzotriazol-1-yl)acetic acid (HBTA; CHNO) and mono-ethano-lamine (MEA; CHNO) with CuCl·2HO resulted in the formation of the title complex, [Cu(CHNO)(CHNO)] or [Cu(BTA)(MEA)]. Its asymmetric unit comprises one BTA anion coordin-ating to the Cu cation (site symmetry ) through the carboxyl O atom, and one MEA ligand chelating the metal cation by two heteroatoms (O and N). The equatorial Cu-O and Cu-N bond lengths are similar at 2.

Crystal structure of the salt bis-(tri-ethano-lamine-κ(3) N,O,O')cobalt(II) bis-[2-(2-oxo-2,3-di-hydro-1,3-benzo-thia-zol-3-yl)acetate].

The reaction of 2-(2-oxo-2,3-di-hydro-1,3-benzo-thia-zol-3-yl)acetic acid (NBTA) and tri-ethano-lamine (TEA) with Co(NO3)2 results in the formation of the title complex, [Co(C6H15NO3)2](C9H6NO3S)2, which is formed as a result of the association of bis-(tri-ethano-lamine)-cobalt(II) and 2-(2-oxo-2,3-di-hydro-1,3-benzo-thia-zol-3-yl)acetate units. It crystallizes in the monoclinic centrosymmetric space group P21/c, with the Co(II) ion situated on an inversion centre. In the complex cation, the Co(II) ion is octa-hedrally coordinated by two N,O,O'-tridentate TEA mol-ecules with a facial distribution and the N atoms in a trans arrangement.

Crystal structure of bis-p-anizidinegossypol with an unknown solvate.

The title compound, C44H44N2O8, (systematic name: 1,1',6,6'-tetra-hydroxy-5,5'-diisopropyl-8,8'-bis-{[(4-meth-oxy-phen-yl)iminium-yl]meth-yl}-3,3'-dimethyl-2,2'-bi-naphthalene-7,7'-diolate) has been obtained by the addition of p-anizidine to gossypol dissolved in di-chloro-methane. In the solid state, the title compound exists in the enamine or quinoid form. The two naphthyl moieties are inclined to one another by 72.

2,2'-Bis{8-[(benzyl-amino)-methyl-idene]-1,6-dihy-droxy-5-isopropyl-3-methyl-naphthalen-7(8H)-one}.

The asymmetric unit of the title compound, C44H44N2O6, contains two independent mol-ecules with similar conformations. The di-hydro-naphthalene ring systems are approximately planar [maximum deviations = 0.036 (2), 0.

Lacinilene C 7-methyl ether.

The title compound, C16H20O3 [systematic name: 1-hy-droxy-7-meth-oxy-1,6-dimethyl-4-(propan-2-yl)naphthalen-2(1H)-one], is a sesquiterpene isolated from foliar tissues of the cotton plant and is of inter-est with respect to its anti-bacterial properties. Its phenyl ring is ideally planar, and the maximum of deviation in the second ring is 0.386 (3) Å.

Desoxyhemigossypol 6-methyl ether.

THE TITLE SESQUITERPENE [SYSTEMATIC NAME: 6-methoxy-10-methyl-7-(propan-2-yl)-2-oxatricyclo[6.3.1.

4'-Formyl-benzo-15-crown-5.

17-formyl-2,5,8,11,14-penta-oxabicyclo-[13.4.0]nona-deca-15,17,19-triene), C(15)H(20)O(6), the 15-crown-5 ring adopts a twisted conformation.

Ethyl anthracene-9-carboxyl-ate.

In the title compound, C(17)H(14)O(2), the COO group and the anthracene fragment form a dihedral angle of 76.00 (19)°. The torsion angle around the O-Csp(3) bond of the ester group is 108.

N-Cyclo-dodecyl-5-(dimethyl-amino)-naphthalene-1-sulfonamide.

The molecule of the title compound, C(24)H(36)N(2)O(2)S, displays a U-shaped conformation. The prominent inter-molecular inter-actions are N-H⋯O hydrogen bonds, resulting in the formation of dimers. Additional C-H⋯π contacts involving one of the methyl-ene groups of the macrocycle and the naphthalene rings of a neighbouring mol-ecule stabilize the packing structure.