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.

Synthesis, structure and Hirshfeld surface analysis of a coordination compound of cadmium acetate with 2-amino-benzoxazole.

A first coordination compound of 2-amino-benzoxazole (), namely, bis-(2-amino-benzoxazole-κ )bis-(acetato-κ ,')cadmium(II), [Cd(CHCOO)()], has been synthesized from ethanol solutions of Cd(CH(COO) and . In the monoclinic crystals with the space group 2/, the cadmium ions coordinate two neutral mol-ecules in a monodentate fashion through the oxazole N atom, while two acetate ligands are coordinated through the O atoms in a bidentate manner. The coordination polyhedron of the central ion is substanti-ally distorted octa-hedral.

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.

2-Hy-droxy-ethyl-ammonium [2-(2,6-di-chloro-anilino)phen-yl]acetate monohydrate.

In the solid-state structure of the title compound derived from diclofenac, CHNO·CHClNO ·HO, the asymmetric unit contains one cation, one anion and a water mol-ecule, all in general positions. A complex network of hydrogen bonds is present in the crystal structure.

Synthesis, crystal structure and Hirshfeld surface analysis of hexa-aqua-nickel(II) bis-(4-hy-droxy-benzoate) dihydrate.

The title compound, [Ni(HO)](PHB)·2HO () (PHB = 4-hy-droxy-benzoate, CHO), was obtained by the reaction of NiCl, 4-hy-droxy-benzoic acid (PHBA) and mono-ethano-lamine in aqueous ethanol solution. The Ni ion is coordinated by six water mol-ecules and is located on an inversion center. The outer coordination sphere in the asymmetric unit comprises one PHB anion and one water mol-ecule, the compound is a salt and a hydrate consisting of three components.

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 and mol-ecular structure of jatrophane diterpenoid (2,3,4,5,7,8,9,13,14,15)-2,3,8,9-tetra-acet-oxy-5,14-bis-(benzo-yloxy)-15-hydroxy-7-(iso-butano-yloxy)jatropha-6(17),11()-diene.

The structure of the jatrophane diterpenoid (ES2), CHO, has ortho-rhom-bic (222) symmetry. The absolute configuration in the crystal has been determined as 2,3,4,5,7,8,9,13,14,15 [the Flack parameter is -0.06 (11)].

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.

Conformational dimorphism in o-nitrobenzoic acid: alternative ways to avoid the O...O clash.

Polymorphism is a challenging phenomenon and the competitive packing alternatives which are characteristic for polymorphs may be encountered for essentially rigid molecules. A second crystal form of the well known compound o-nitrobenzoic acid, C7H5NO4, an important intermediate in the production of dyes, pharmaceuticals and agrochemicals, is described. Although obtained serendipitously, its intra- and intermolecular features match expectations from database searches and theoretical calculations.

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.

Mol-ecular and crystal structure of gossypol tetra-methyl ether with an unknown solvate.

The title compound, C34H38O8 (systematic name: 5,5'-diisopropyl-2,2',3,3'-tetra-meth-oxy-7,7'-dimethyl-2H,2'H-8,8'-bi-[naphtho-[1,8-bc]furan]-4,4'-diol), has been obtained from a gossypol solution in a mixture of dimethyl sulfate and methanol. The mol-ecule is situated on a twofold rotation axis, so the asymmetric unit contains one half-mol-ecule. In the mol-ecule, the hy-droxy groups are involved in intra-molecular O-H⋯O hydrogen bonds, and the two naphthyl fragments are inclined each to other by 83.

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.

1,2-Ethyl-enediaminium bis-(2-benzamido-benzoate).

In the title salt, C2H10N2 (2+)·2C14H10NO3 (-), the ethyl-ene-diaminium dication lies on an inversion centre. In the anion, the benzene rings make a dihedral angle of 33.87 (9)° and intramolecular N-H⋯O and C-H⋯O hydrogen bonds occur.

trans-Tetra-aqua-bis-[2-(4-chloro-phen-oxy)acetato-κO (1)]nickel(II).

In the title compound, [Ni(C8H6ClO3)2(H2O)4], the Ni(II) ion is located on a crystallographic inversion centre and is octa-hedrally coordinated by two 2-(4-chloro-phen-oxy)acetate ligands in axial positions and by four water mol-ecules in the equatorial plane. The acetate ligands are bound to the Ni(II) ion in a monodentate manner through a carboxyl-ate O atom. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules, forming a two-dimensional supra-molecular network lying parallel to the ab plane.

Desoxyhemigossypol 6-methyl ether.

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

2-Methyl-pyridine-urea (1/1).

In the crystal structure of the title compound, C(6)H(7)N·CH(4)N(2)O, the 2-methyl-pyridine and urea mol-ecules are linked via N-H⋯O and N-H⋯N hydrogen bonds, forming ribbons extending along the a axis. The dihedral angle between the 2-methyl-pyridine and urea mean planes is 89.09 (9)°.

Ethyl 3,3,3-trifluoro-2-hy-droxy-2-(5-meth-oxy-1H-indol-3-yl)propionate.

In the title compound, C(14)H(14)F(3)NO(4), the 3,3,3-trifluoro-pyruvate fragment has a syn configuration and is noncoplanar with the indole plane [dihedral angle = 84.87 (5)°]. In the crystal, mol-ecules form inversion-related dimers via pairs of inter-molecular O-H⋯O hydrogen bonds.

2-{2-[2-(1,3-Dioxoisoindol-2-yl)eth-oxy]eth-yl}isoindole-1,3-dione.

In the mol-ecule of the title compound, C(20)H(16)N(2)O(5), the phthalimide fragments are almost planar, with r.m.s.