Synthesis, characterization and identification of inhibitory activity on the main protease of COVID-19 by molecular docking strategy of (4-oxo-piperidinium ethylene acetal) trioxonitrate.

In this investigation a single crystal of (-xo-iperidinium thylene cetal) trioxoitrate () was synthesized by modifying the mechanism of gradual evaporation at ambient temperature. The operational groupings are found in the complex material in the elaborate substance, according to the infrared spectrum. Single crystal X-ray diffraction suggests, (4OPEAN) with the chemical formula (CHNO)NO belongs to the orthorhombic space group nma and is centrosymmetric in three dimensions with the aforementioned network configurations, a = 11.

Synthesis, Empirical and Theoretical Investigations on New Histaminium Bis(Trioxonitrate) Compound.

In this paper, a novel hybrid material, entitled histaminium bis(trioxonitrate), with the general chemical formula (CHN)(NO), denoted by HTN was presented. Single-crystal X-ray diffraction was used to determine the structural characteristics of this compound after it was made using a slow evaporation method at room temperature. This compound was elaborated and crystallized to the monoclinic system with space group 2/c, and the lattice parameters obtained were: a = 10.

Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study.

In this research, the impact of non-covalent interactions on the FT-IR spectrum and structural, electronic, topological and vibrational properties of hybrid 4-methylbenzylammonium nitrate (4MBN) have been studied combining B3LYP/CC-PVTZ calculations with molecular docking. 4MBN was synthesized and characterized by using the FT-IR spectrum while the optimized structures in gas phase and in ethanol and aqueous solutions have evidenced monodentate coordination between the nitrate and methylbenzylammonium groups, in agreement with that experimental determined for this species by X-ray diffraction. Here, non-covalent interactions were deeply analyzed in terms of topological parameters (AIM), electron localization function (ELF), localized orbital locator (LOL), Hirshfeld surface and reduced density gradient (RDG) method.

Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations.

Structure-activity relationships for hydroxychloroquine compound and its derivatives resulted in a potent antiviral activity. Where hydroxychloroquine derivatives showed an apparent efficacy against coronavirus related pneumonia. For this reason, the current study is focused on the structural properties of hydroxychloroquine and hydroxychloroquine sulfate.

trans-2,5-Di-methyl-piperazine-1,4-diium bis(perchlorate) dihydrate: crystal structure and Hirshfeld surface analysis.

The asymmetric unit of the title hydrated mol-ecular salt, C6H16N2 (2+)·2ClO4 (-)·2H2O, contains a half dication (completed by inversion symmetry), a perchlorate anion and a water mol-ecule. The extended structure consists of infinite chains of formula [(ClO4)H2O] n (n) (-) ions extending along the b axis linked by Ow-H⋯O (w = water) hydrogen bonds. These chains are cross-linked by the dications via N-H⋯Ow and weak C-H⋯O hydrogen bonds, thus forming a three-dimensional supra-molecular network.

m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis.

The crystal structure of the title salt {systematic name: [1,3-phenyl-enebis(methyl-ene)]bis-(aza-nium) sulfate}, C8H14N2 (2+)·SO4 (2-), consists of infinite (100) sheets of alternating organic and inorganic entities The m-xylylenediaminium cations are linked to the sulfate anions by N-H⋯O and asymmetric bifurcated N-H⋯(O,O) hydrogen bonds, generating a three-dimensional network. A weak C-H⋯O inter-action also occurs. The Hirshfeld surface analysis and the two-dimensional fingerprint maps indicate that the packing is dominated by H⋯O/O⋯H and H⋯H contacts.

Bis(4-amino-pyridinium) dichromate(VI).

The asymmetric unit of the title salt, (C5H7N2)2[Cr2O7], contains four independent cations and two independent dichromate anions. The crystal structure consists of discrete dichromate anions with an eclipsed conformation stacked in layers parallel to (010) at y = 1/4 and y = 3/4. These layers are linked via 4-amino-pyridinium cations by N-H⋯O and weak C-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular network.

trans-2,5-Di-methyl-piperazine-1,4-diium dinitrate.

In the structure of the title salt, C6H16N2 (2+)·2NO3 (-), the cations are connected to the anions through bifurcated N-H⋯(O,O) and weak C-H⋯O hydrogen bonds, generating corrugated layers parallel to the (100) plane. The organic cation is centrosymmetric and the diprotonated piperazine ring adopts a chair conformation, with the methyl groups occupying equatorial positions.

Bis(1-methyl-piperazine-1,4-diium) di-μ-bromido-bis-[tetra-bromido-bismuthate(III)] dihydrate.

In the title hydrated salt, (C5H14N2)2[Bi2Br10]·2H2O, the com-plete [Bi2Br10](4-) biocta-hedron is generated by crystallographic inversion symmetry. The diprotonated piperazine ring adopts a chair conformation, with the methyl group occupying an equatorial position. In the crystal, the tetra-anions and water mol-ecules are linked by O-H⋯Br and O-H⋯(Br,Br) hydrogen bonds to generate [100] chains.

Dopaminium nitrate.

THE ASYMMETRIC UNIT OF THE TITLE SALT [SYSTEMATIC NAME: 2-(3,4-di-hydroxy-phen-yl)ethanaminium nitrate], C8H12NO2 (+)·NO3 (-), contains two independent cations and two independent nitrate anions. The crystal structure consists of discrete nitrate ions stacked in layers parallel to (010). These layers are linked via the dopaminium cations by O-H⋯O, N-H⋯O and weak C-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular network.

m-Xylylenediaminium dinitrate.

The asymmetric unit of the title salt, C8H14N2 (2+)·2NO3 (-), contains two independent dications and four independent nitrate anions. The crystal structure consists of discrete nitrate ions, three of which stack in layers parallel to (001) at z = 0 and 0.5.

1-Methyl-piperazine-1,4-dium bis-(hydrogen oxalate).

In the crystal structure of the title compound, C5H14N2 (2+)·2HC2O4 (-), the two crystallographically independent hydrogen oxalate anions are linked by strong inter-molecular O-H⋯O hydrogen bonds, forming two independent corrugated chains parallel to the b axis. These chains are further connected by N-H⋯O and C-H⋯O hydrogen bonds originating from the organic cations, forming a three-dimensional network. The diprotonated piperazine ring adopts a chair conformation, with the methyl group occupying an equatorial position.

Propane-1,2-di-ammonium chromate(VI).

In the title mol-ecular salt, (C3H12N2)[CrO4], each chromate anion accepts six N-H⋯O and C-H⋯O hydrogen bonds from nearby propane-1,2-di-ammonium cations. Three of the four O atoms of the chromate anion accept these bonds; the remaining Cr-O bond length is notably shorter than the others. In the crystal, the anions and cations stack in layers lying parallel to (100): the hydrogen-bonding pattern leads to a three-dimensional network.

1,1,4,7,7-Penta-methyl-diethylenetri-ammonium trinitrate.

In the title compound, C9H26N3 (3+)·3NO3 (-), the triprotonated 1,1,4,7,7-penta-methyl-diethylenetri-amine mol-ecules are linked to the nitrate anions by multiple bifurcated N-H⋯(O,O) and weak C-H⋯O hydrogen bonds. The organic cation is characterized by N-C-C-N torsion angles of -176.2 (2) and 176.

2,3-Xylidinium nitrate.

In the crystal structure of the title compound, C8H12N(+)·NO3 (-), the 2,3-xylidinium (2,3-di-methyl-anilinium) cations are connected to the nitrate anions through bifurcated N-H⋯(O,O) and weak C-H⋯O hydrogen bonds, generating corrugated layers parallel to (001) at z = 0.25 and 0.75.

4-Methyl-benzyl-ammonium nitrate.

In the title salt, C8H12N(+)·NO3 (-), the N atom of the 4-methyl-benzyl-ammonium cation is displaced by 1.366 (2) Å from the mean plane of the other atoms. In the crystal, the cations are connected to the anions by N-H⋯O and N-H⋯(O,O) hydrogen bonds, generating a layered network parallel to (100).

5-Amino-1H-1,2,4-triazol-4-ium hydrogen oxalate.

In the title salt, C2H5N4 (+)·C2HO4 (-), the hydrogen oxalate anions form corrugated chains parallel to the c axis, linked by inter-molecular O-H⋯O hydrogen bonds. The 5-amino-1H-1,2,4-triazol-4-ium cations are connected into centrosymmetric clusters via weak C-H⋯N hydrogen bonds forming nine-membered rings with an R 3 (3)(9) motif. These clusters are inter-connected via anions through N-H⋯O hydrogen bonds, building a three-dimensional network.

N'-(2,4-Di-nitro-phen-yl)acetohydrazide monohydrate.

In the crystal structure of the title compound, C8H8N4O5·H2O, the organic and lattice water mol-ecules are linked together via N-H⋯O and O-H⋯O hydrogen bonds. A C-H⋯O inter-action is also observed between the organic mol-ecules. These hydrogen bonds and inter-actions lead to the formation of a three-dimensional network.

Propane-1,3-diammonium dichromate(VI).

The title compound, (C(3)H(12)N(2))[Cr(2)O(7)], consists of a discrete dichromate anion with an eclipsed conformation and a propane-1,3-diammonium cation. Both kinds of ions have a mirror plane passing through the bridging O atom and the central methyl-ene C atom of the Cr(2)O(7) (2-) and C(3)H(12)N(2) (2+) moieties, respectively. Anions and cations are alternately stacked to form columns parallel to the b axis.

2-Amino-pyrimidinium dihydrogen phosphate monohydrate.

In the title compound, C(4)H(6)N(3) (+)·H(2)O(4)P(-)·H(2)O, the pyrimidin-ium ring is essentially planar, with an r.m.s.

4-Phenyl-piperazin-1-ium dihydrogen phosphate.

The title compound, C(10)H(15)N(2) (+)·H(2)PO(4) (-), is built up from 4-phenyl-piperazin-1-ium cations and dihydrogen phosphate anions. The inter-connection between two adjacent anions is assured by two strong O-H⋯O hydrogen bonds, which lead to the formation of infinite wave-like chains which spread along the a axis. The organic cations connect these chains via N-H⋯O hydrogen bonds.

1,4,8,11-Tetra-azoniacyclo-tetra-decane tetra-chloridocobaltate(II) dichloride.

The asymmetric unit of the title compound, (C(10)H(28)N(4))[CoCl(4)]Cl(2), contains two half-mol-ecules of the macrocycle, which are both completed by crystallographic inversion symmetry. In the dianion, the Co(2+) cation is tetra-hedrally coordinated by four Cl atoms; the Co-Cl bond lengths correlate with the number of hydrogen bonds that the chloride ions accept. The crystal cohesion is supported by electrostatic inter-actions which, together with numerous N-H⋯Cl, N-H⋯(Cl,Cl) and C-H⋯Cl hydrogen bonds, lead to a three-dimensional network.

1-Phenyl-piperazine-1,4-diium bis-(hydrogen sulfate).

In the title compound, C(10)H(16)N(2) (2+)·2HSO(4) (-), the S atoms adopt slightly distorted tetra-hedral geometry and the diprotonated piperazine ring adopts a chair conformation. In the crystal, the 1-phenyl-piperazine-1,4-diium cations are anchored between chains formed by the sulfate entities via inter-molecular bifurcated N-H⋯(O,O) and weak C-H⋯O hydrogen bonds. These hydrogen bonds contribute to the cohesion and stability of the network of the crystal structure.

Bis(oxonium) tetra-kis(o-toluidinium) cyclo-hexa-phosphate.

In the title compound, 4C(7)H(10)N(+)·2H(3)O(+)·P(6)O(18) (6-), the complete cyclo-hexa-phosphate anion is generated by crystallographic inversion symmetry. In the crystal, the H(3)O(+) ions and the [P(6)O(18)](6-) anions are linked by O-H⋯O hydrogen bonds, generating infinite layers lying parallel to the ab plane at z = 1/2. These layers are inter-connected by the organic cations, which establish N-H⋯O hydrogen bonds with the [P(6)O(18)](6-) anions.

Bis(2,3-dimethyl-anilinium) dihydrogen-diphosphate.

In the title compound, 2C(8)H(12)N(+)·H(2)P(2)O(7) (2-), the complete dihydrogendiphosphate anion is generated by crystallographic twofold symmetry, with the bridging O atom lying on the rotation axis [P-O-P = 135.50 (9)°]. In the crystal, the 2,3-xylidinium cations are anchored between ribbons formed by the H(2)P(2)O(7) entities.