Bis(pyrazol-1-yl)methane-4,4′-dicarboxylic Acid

The molecular structure of bis(pyrazol-1-yl)methane-4,4′-dicarboxylic acid (H2bpmdc) was determined by single crystal X-Ray diffraction analysis. The compound crystallizes in a monoclinic crystal system; the unit cell contains four formula units. The molecules of H2bpmdc are linked into zig-zag chains by intermolecular carboxyl–carboxyl hydrogen bonds. Other types of supramolecular interactions, namely, CH···N and CH···O short contacts, CH–π interactions and carbonyl–carbonyl interactions were detected in the crystal structure.

Synthesis, crystal structure elucidation, Hirshfeld surface analysis, 3D energy frameworks and DFT studies of 2-(4-fluorophenoxy) acetic acid

The compound 2-(4-fluorophenoxy) acetic acid was synthesized by refluxing, 4-fluoro-phenol as a starting material with ethyl chloroacetate in acetone as solvent. The compound crystallizes in the monoclinic crystal system with the space group P21/c. Crystal data for C8H7FO3, a = 13.3087(17) Å, b = 4.9912(6) Å, c = 11.6018(15) Å, β = 104.171(4)°, V = 747.21(16) Å3, Z = 4, T = 293(2) K, μ(CuKα) = 1.142 mm-1, Dcalc = 1.512 g/cm3, 8759 reflections measured (13.72° ≤ 2Θ ≤ 130.62°), 1246 unique (Rint = 0.0528) which were used in all calculations. The final R1 was 0.0458 (>2sigma(I)) and wR2 was 0.1313 (all data). The structure was stabilized by C-H···O and C-H···Cg interactions. The intermolecular interactions in the crystal were studied using Hirshfeld surface analysis. 3D energy frameworks were computed to visualize the packing modes. DFT calculations were performed. The FMOs were studied to estimate the kinetic stability and reactivity of the molecule. The MEP surface was generated to investigate the charge distribution and chemical reactive sites in the molecule.

Preparation and characterization of a new type of symmetrical dicyclopentyl substituted cucurbit[6]uril

A symmetrical dicyclopentyl substituted cucurbit[6]uril (CyP2Q[6]) was synthesized, and crystallized under the conditions of 3 mol/L hydrochloric acid solution and the induction of ZnCl2. The crystal structure was characterized by X-ray single crystal diffractometer, 1H NMR and MS, and the results show that the crystal belongs to the monoclinic crystal system with P21/n space group, a = 13.095 (2), b = 33.002 (6), c = 15.770 (3), α = 90°, β = 102.828(5)°, γ = 90°, Z = 4, and a macroporous honeycomb structure appears in the crystal.

Crystal structure and Hirshfeld surface analysis of [2-(1H-benzimidazol-2-yl-κN 3)aniline-κN]dichloridozinc(II) N,N-dimethylformamide monosolvate

The title compound, [ZnCl2(C13H11N3)]·C3H7NO, crystallized in the monoclinic crystal system in space group P21/n. The asymmetric unit contains one neutral complex molecule, which consists of a zinc ion, a bidentate ligand, and two chlorido ligands with dimethylformamide monosolvate. The ligand has two moieties, a benzimidazole and an aniline group. The benzimidazole and aniline planes are not coplanar, subtending a dihedral angle of 18.24 (8)°. The Zn(II) ion shows distorted tetrahedral geometry, being coordinated by an imidazole N atom, the aniline N atom, and two chlorido ligands. The packing features N—H...O, N—H...Cl, C—H...Cl hydrogen bonding.

Single crystal X-ray structural characterization, Hirshfeld surface analysis, Electronic Properties, NBO, and NLO calculations and vibrational analysis of monomeric and dimeric forms 5-nitro-2-oxindole

Single crystal of 5-nitro-2-oxindole was obtained and fully characterized by X-ray structure determination, vibrational frequencies, and UV-Vis analysis. X-ray study indicated that the crystal belongs to monoclinic crystal system with...

Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms

Cocrystals of trithiocyanuric acid with 2,2′-bipyridyl [1,3,5-triazinane-2,4,6-trithione–2,2′-bipyridine (2/1), 2C3H3N3S3·C10H8N2, (I)] and 4-methylbenzohydrazide [1,3,5-triazinane-2,4,6-trithione–4-methylbenzohydrazide (1/1), C8H10N2O·C3H3N3S3, (II)] crystallize in the monoclinic crystal system. In the crystals, molecules of both components are linked by hydrogen bonds. The trithiocyanuric acid molecules are connected by N—H...S hydrogen bonds forming R 2 2(8) synthons, which are further organized into chain motifs. Computations based on quantum chemistry methods have been performed for a more detailed description of the observed tautomerism of trithiocyanuric acid.

Crystal structure and Hirshfeld surface analysis of 4-bromoanilinium nitrate

The title compound C4H7BrN+·NO3 − crystallizes in the monoclinic crystal system with space group P21/c. In the crystal, π-π stacking interactions and strong N—H...O and C—H...O hydrogen bonds link the cations and anions into layers parallel to the bc plane. The O...H/H...O interactions between the cation and anion are the major factor determining the crystal packing.

Synthesis and Catalytic Application of Two Mononuclear Complexes Bearing Diethylenetriamine Derivative Ligand

Two mononuclear zero-dimensional Ni(II) and Zn(II) complexes bearing diethylenetriamine derivative ligand, namely [NiL(CH3COO)2(H2O)] (1) and [ZnL(CH3COO)2] (2) [L = N, N’-bis(2-hydroxybenzyl)diethylenetriamine], were synthesized under reflux conditions. The molecular composition and structure of the complexes were identified by IR, PXRD, elemental analyses, and single crystal X-ray diffraction. Complex 1 belongs to a monoclinic crystal system with the P21/n space group, and Complex 2 belongs to a monoclinic crystal system with the C2/c space group. The Henry reaction of nitromethane with aromatic aldehydes was explored with Complexes 1 and 2 as the catalyst. Results from the catalytic reaction revealed that the complexes displayed excellent catalytic activities under the optimized conditions and that the substrate scope of aromatic aldehydes could be extended to a certain extent. In addition, the possible catalytic mechanism of the Henry reaction was also deduced.

Synthesis, Characterization, Crystallographic Studies of 5-Acetyl-8-hydroxyquinoline and Their Chalcone Derivatives

An efficient, easy and one pot synthesis for the Friedel-Craft acetylation reaction of quinolines was developed. The reaction between 8-hydroxyquinoline and acetyl/benzoyl chloride in nitrobenzene immediately flocculates as yellow precipitate. On further addition of Lewis acid causes the Friedel-Craft acetylation leads to formation of acetylated quionlines in good yields. The structure of compound 5-acetyl-8-hydroxyquinoline (3) was confirmed by single crystal X-ray diffraction studies. The compound crystallizes in the monoclinic crystal system with the space group P21/c. The synthesized acetylated quionlines undergoes condensation reaction with aromatic aldehydes leads to 8-hydroxyquinoline chalcones derivatives. The products were characterized by spectral studies, elemental analysis and single crystal X-ray diffraction studies.