Acta Crystallographica Section E: Crystallographic Communications最新文献

In the title compound, C₂₅H₁₇NO₃, the torsion angle associated with the phenyl benzoate group is -173.7 (2)° and that for the benz-yloxy group is -174.8 (2)° establishing an anti-type conformation. The dihedral angles between the ten-membered cyanona-phthalene ring and the aromatic ring of the phenyl benzoate and the benz-yloxy fragments are 40.70 (10) and 87.51 (11)°, respectively, whereas the dihedral angle between the aromatic phenyl benzoate and the benz-yloxy fragments is 72.30 (13)°. In the crystal, the mol-ecules are linked by weak C-H⋯O inter-actions forming S(4) chains propagating parallel to [010]. The packing is consolidated by three C-H⋯π inter-actions and two π-π stacking inter-actions between the aromatic rings of naphthalene and phenyl benzoate with centroid-to-centroid distances of 3.9698 (15) and 3.8568 (15) Å, respectively. Inter-molecular inter-actions were qu-anti-fied using Hirshfeld surface analysis. The mol-ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6-311+ G(d,p) level, revealing that the energy gap between HOMO and LUMO is 3.17 eV. Mol-ecular docking studies were carried out for the title compound as a ligand and SARS-Covid-2(PDB ID:7QF0) protein as a receptor giving a binding affinity of -9.5 kcal mol^-1.

The mol-ecule of the title compound, [Ni(C₅H₇O₂)₂(C₈H₉N₃)(H₂O)]·C₂H₅OH, has triclinic (P) symmetry. This compound is of inter-est for its anti-microbial properties. The asymmetric unit comprises two independent complex mol-ecules, which are linked by N-H⋯O and O-H⋯O hydrogen bonds along [111]. Hirshfeld surface analysis indicates that 71.7% of inter-mol-ecular inter-actions come from H⋯H contacts, 17.7% from C⋯H/H⋯C contacts and 7.6% from O⋯H/H⋯O contacts, with the remaining contribution coming from N⋯H/H⋯N, C⋯N/N⋯C, C⋯C and O⋯O contacts.

The title compound, [Zn₂(C₂₂H₁₈ClN₄O)Cl₃], is a dinuclear zinc(II) complex with three chlorido ligands and one penta-dentate ligand containing quinolin-8-olato and bis-(pyridin-2-ylmeth-yl)amine groups. One of the two Zn^II atom adopts a tetra-hedral geometry and coordinates two chlorido ligands with chelate coord-ination of the N and O atoms of the quinolin-8-olato group in the ligand. The other Zn^II atom adopts a distorted trigonal-bipyramidal geometry, and coordinates one chlorido-O atom of the quinolin-8-olato group and three N atoms of the bis-(pyridin-2-ylmeth-yl)amine unit. In the crystal, two mol-ecules are associated through a pair of inter-molecular C-H⋯Cl hydrogen bonds, forming a dimer with an R ₂ ²(12) ring motif. Another inter-molecular C-H⋯Cl hydrogen bond forms a spiral C(8) chain running parallel to the [010] direction. The dimers are linked by these two inter-molecular C-H⋯Cl hydrogen bonds, generating a ribbon sheet structure in ac plane. Two other inter-molecular C-H⋯Cl hydrogen bonds form a C(7) chain along the c-axis direction and another C(7) chain generated by a d-glide plane. The mol-ecules are cross-linked through the four inter-molecular C-H⋯Cl hydrogen bonds to form a three-dimensional network.

The structures of the title compounds 2-hy-droxy-N'-methyl-acetohydrazide, 1, and 2-hy-droxy-N-methyl-acetohydrazide, 2, both C₃H₈N₂O₂, as regioisomers differ in the position of the methyl group relative to the N atoms in 2-hy-droxy-acetohydrazide. In the structure of 1, the 2-hy-droxy-acetohydrazide core [OH-C-C(=O)-NH-NH] is almost planar and the methyl group is rotated relative to this plane. As opposed to 1, in the structure of 2 all non-hydrogen atoms lie in the same plane. The hydroxyl and carbonyl groups in structures 1 and 2 are in trans and cis positions, respectively. The methyl amino group and carbonyl group are in the cis position relative to the C-N bond in structure 1, while the amino group and carbonyl group are in the trans position relative to the C-N bond in stucture 2. In the crystal, mol-ecules of 1 are linked by N-H⋯O and O-H⋯N inter-molecular hydrogen bonds, forming layers parallel to the ab crystallographic plane. A Hirshfeld surface analysis showed that the H⋯H contacts dominate the crystal packing with a contribution of 55.3%. The contribution of the H⋯O/O⋯H inter-action is somewhat smaller, amounting to 30.8%. In the crystal, as a result of the inter-molecular O-H⋯O hydrogen bonds, mol-ecules of 2 form dimers, which are linked by N-H⋯O hydrogen bonds and a three-dimensional supra-molecular network The major contributors to the Hirshfeld surface are H⋯H (58.5%) and H⋯O/O⋯H contacts (31.7%).

The absolute configuration of the title compound, C₁₃H₁₆O₄, determined as 1S,2R,3S,4R based on the synthetic pathway, was confirmed by single-crystal X-ray diffraction. The mol-ecule is a relevant inter-mediary for the synthesis of speciosins, ep-oxy-quinoides or their analogues. The mol-ecule contains fused five- and six-membered rings with two free hydroxyl groups and two protected as an iso-propyl-idenedioxo ring. The packing is directed by hydrogen bonds that define double planes of mol-ecules laying along the ab plane and van der Waals inter-actions between aliphatic chains that point outwards of the planes.

Two different multi-component crystals consisting of papaverine [1-(3,4-di-meth-oxy-benz-yl)-6,7-di-meth-oxy-iso-quinoline, C₂₀H₂₁NO₄] and fumaric acid [C₄H₄O₄] were obtained. Single-crystal X-ray structure analysis revealed that one, C₂₀H₂₁NO₄·1.5C₄H₄O₄ (I), is a salt co-crystal composed of salt-forming and non-salt-forming mol-ecules, and the other, C₂₀H₂₁NO₄·0.5C₄H₄O₄ (II), is a salt-co-crystal inter-mediate (i.e., in an inter-mediate state between a salt and a co-crystal). In this study, one state (crystal structure at 100 K) within the salt-co-crystal continuum is defined as the 'inter-mediate'.

The title compound, a hydrate of 3,5-di-amino-1,2,4-triazole (DATA), C₂H₅N₅·H₂O, was synthesized in the presence of sodium perchlorate. The evaporation of H₂O from its aqueous solution resulted in anhydrous DATA, suggesting that sodium perchlorate was required to precipitate the DATA hydrate. The DATA hydrate crystallizes in the P2₁/c space group in the form of needle-shaped crystals with one DATA and one water mol-ecule in the asymmetric unit. The water mol-ecules form a three-dimensional network in the crystal structure. Hirshfeld surface analysis revealed that 8.5% of the inter-molecular inter-actions originate from H⋯O contacts derived from the incorporation of the water mol-ecules.

The crystal structure of the title compound, [Ni(C₈H₂₀N₄)(NO₃)]NO₃, at room temperature, has monoclinic (P2₁/n) symmetry. The structure displays inter-molecular hydrogen bonding. The nickel displays a distorted bipyramidal geometry with the symmetric bidentate bonded nitrate occupying an equatorial site. The 1,4,7,10-tetra-aza-cyclo-dodecane (cyclen) backbone has the [4,8] configuration, with three nitro-gen-bound H atoms directed above the plane of the nitro-gen atoms towards the offset nickel atom with the fourth nitro-gen-bound hydrogen directed below from the plane of the nitro-gen atoms. The nitrate anion O atoms are seen to hydrogen bond to the H atoms bound to the N atoms of the ligand.

The reaction of Zn(ClO₄)₂·6H₂O with Na₃SbS₄·9H₂O in a water/aceto-nitrile mixture leads to the formation of the title compound, (μ-tetra-thio-anti-monato-κ² S:S')bis-[(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ⁴ N)zinc(II)] perchlorate 0.8-hydrate, [Zn₂(SbS₄)(C₁₀H₂₄N₄)₂]ClO₄·0.8H₂O or [(Zn-cyclam)₂(SbS₄)]⁺[ClO₄]^-·0.8H₂O. The asymmetric unit consists of two crystallographically independent [SbS₄]^3- anions, two independent perchlorate anions and two independent water mol-ecules as well as four crystallographically independent Zn(cyclam)²⁺ cations that are located in general positions. Both perchlorate anions and one cyclam ligand are disordered and were refined with a split mode using restraints. The water mol-ecules are partially occupied. Two Zn(cyclam)²⁺ cations are linked via the [SbS₄]^3- anions into [Zn₂(cyclam)₂SbS₄]⁺ cations that are charged-balanced by the [ClO₄]^- anions. The water mol-ecules of crystallization are hydrogen bonded to the [SbS₄]^3- anions. The cations, anions and water mol-ecules are linked by N-H⋯O, N-H⋯S and O-H⋯S hydrogen bonds into a three-dimensional network. Powder X-ray diffraction proves that a pure sample had been obtained that was additionally investigated for its spectroscopic properties.

The title compound, catena-poly[[tri-aqua-sodium]-di-μ-aqua-[tri-aqua-sodium]-μ-(ethane-1,2-di-yl)bis-[(3-meth-oxy-prop-yl)phosphinodi-thiol-ato]], [Na₂(C₁₀H₂₂O₂P₂S₄)(H₂O)₈] _n , crystallizes in the triclinic space group P1. The dianionic [CH₃O(CH₂)₃P(=S)(S-)CH₂CH₂P(=S)(S-)(CH₂)₃OCH₃]^2- ligand fragments are joined by a dicationic [Na₂(H₂O)₈]²⁺ cluster that includes the oxygen of the meth-oxy-propyl unit of the ligand to form infinite chains.