Search results for "hirshfeld surface"
showing 10 items of 41 documents
Crystal structure, Hirshfeld analysis and molecular docking with the vascular endothelial growth factor receptor-2 of (3Z)-5-fluoro-3-(hydroxyimino)i…
2017
The reaction between 5-fluoroisatin and hydroxylamine hydrochloride in acidic ethanol yields the title compound, C8H5FN2O2, whose molecular structure matches the asymmetric unit and is nearly planar with an r.m.s. deviation for the mean plane through all non-H atoms of 0.0363 Å. In the crystal, the molecules are linked by N—H...N, N—H...O and O—H...O hydrogen-bonding interactions into a two-dimensional network along the (100) plane, forming rings withR22(8) andR12(5) graph-set motifs. The crystal packing also features weak π–π interactions along the [100] direction [centroid-to-centroid distance 3.9860 (5) Å]. Additionally, the Hirshfeld surface analysis indicates that the major contributio…
Crystal structure of (3E)-5-nitro-3-(2-phenylhydrazinylidene)-1H-indol-2(3H)-one
2017
The reaction between 5-nitroisatin and phenylhydrazine in acidic ethanol yields the title compound, C14H10N4O3, whose molecular structure deviates slightly from a planar geometry (r.m.s. deviation = 0.065 Å for the mean plane through all non-H atoms). An intramolecular N—H...O hydrogen bond is present, forming a ring of graph-set motifS(6). In the crystal, molecules are linked by N—H...O and C—H...O hydrogen-bonding interactions into a two-dimensional network along (120), and rings of graph-set motifR22(8),R22(26) andR44(32) are observed. Additionally, a Hirshfeld surface analysis suggests that the molecules are stacked along [100] through C=O...Cginteractions and indicates that the most im…
The effect of the fused-ring substituent on anthracene chalcones: crystal structural and DFT studies of 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-…
2018
Two new anthracene chalcones, namely 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one and 1-(anthracen-9-yl)-3-(pyren-1-yl)prop-2-en-1-one, have been successfully synthesized and the effect of the different fused ring substituent system attached to the anthracene chalcone derivative investigated. These compounds show a very narrow band gap due to the large p-conjugated systems, making them promising candidates as optoelectronic materials. Hirshfeld surface analysis has been carried out to show the contribution of intermolecular contacts and weak interactions to supramolecular stabilization.
Primary- and secondary-octahedral distortion factors in bis(1,4-H2-1,2,4-triazolium) pentabromidoantimonate(III) –1,4-H2-1,2,4-triazolium bromide
2015
Abstract The analysis of octahedral distortion in the structure of inorganic–organic (C2H4N3)2[SbBr5]·(C2H4N3)Br (BTPTB) bromidoantimonate(III) determined at 295 and 85 K, supported by the Hirshfeld surface analysis and the data retrieved from the Cambridge Structural Database, is presented. The anionic substructure of BTPTB is built from distorted [SbBr6]3− octahedra that are connected by the cis corners forming polymeric one-dimensional [{SbBr5}n]2n− zig-zag chains running parallel to the a axis and isolated Br− ions. The organic substructure consists of the fully ordered 1,4-H2-1,2,4-triazolium cations. The oppositely charged substructures are linked by the system of N(C)–H⋯Br hydrogen b…
Crystal structure and Hirshfeld surface analysis of (E)-4-chloro-N-{2-[2-(4-nitrobenzylidene)hydrazin-1-yl]-2-oxoethyl}benzenesulfonamide N,N-di…
2018
Reaction of N-(4-chlorobenzenesulfonyl)glycinyl hydrazide with 4-nitrobenzaldehyde gives the N,N-dimethylformamide monosolvated N-acylhydrazone derivative, (E)-N-{2-[2-(4-nitrobenzylidene)- hydrazine-1-yl]-2-oxoethyl}-4-χhlorobenzenesulfonamide. Rings of (10) and (11) graph-set motifs are formed in the crystal structure by N—H⋯O and C—H⋯O hydrogen bonds. The two-dimensional fingerprint (FP) plots for significant intermolecular interactions indicate that the greatest contribution is from the O⋯H/H⋯O contacts (31.3%), corresponding to N⋯H⋯O/C⋯H⋯O interactions.
X-ray Single Crystal Structure, Tautomerism Aspect, DFT, NBO, and Hirshfeld Surface Analysis of a New Schiff Bases Based on 4-Amino-5-Indol-2-yl-1,2,…
2021
Four different new Schiff basses tethered indolyl-triazole-3-thione hybrid were designed and synthesized. X-ray single crystal structure, tautomerism, DFT, NBO and Hirshfeld analysis were explored. X-ray crystallographic investigations with the aid of Hirshfeld calculations were used to analyze the molecular packing of the studied systems. The H···H, H···C, S···H, Br···C, O···H, C···C and N···H interactions are the most important in the molecular packing of 3. In case of 4, the S···H, N···H, S···C and C···C contacts are the most significant. The results obtained from the DFT calculations indicated that the thione tautomer is energetically lower than the thiol one by 13.9545 and 13.7464 kcal…
Synthesis and X-ray Crystal Structure Analysis of Substituted 1,2,4-Triazolo [4’,3’:2,3]pyridazino[4,5-b]indole and Its Precursor
2023
The hit compound 1,2,4-triazolo[4’,3’:2,3]pyridazino[4,5-b]indole 3 was synthesized from the reflux of 4-amino-5-indolyl-1,2,4-triazole-3-thione 1 with 4′-bromoacetophenone 2 in methanol catalyzed by concentrated HCl and the desired final molecule was obtained by recrystallization from methanol. The suggested structures of compounds 1 and 3 based on the spectral characterizations were confirmed by X-ray single crystal diffraction analysis. Compound 3 crystallized in the triclinic crystal system and P-1 space group with a = 5.9308(2) Å, b = 10.9695(3) Å, c = 14.7966(4) Å, α = 100.5010(10)°, β = 98.6180(10)°, and γ = 103.8180(10)°. On the other hand, the crystal system of 1 is monoclinic, whe…
Temperature-dependent polymorphism of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide: experimental and theoretical studies on int…
2014
X-ray analysis of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide reveals the temperature-dependent polymorphism associated with the crystallographic symmetry conversion. The observed crystal structure transformation corresponds to a symmetry reduction from I41 /a (I) to P43 (II) space groups. The phase transition mainly concerns the subtle but clearly noticeable reorganization of molecules in the crystal space, with the structure of individual molecules left almost unchanged. The Hirshfeld surface analysis shows that various intermolecular contacts play an important role in the crystal packing, revealing graphically the differences in spatial arrangements of the molecule…
Synthesis, X-ray Structure of Two Hexa-Coordinated Ni(II) Complexes with s-Triazine Hydrazine Schiff Base Ligand
2023
The hydrazine s-triazine ligand (E)-4,4’-(6-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)-1,3,5-triazine-2,4-diyl)dimorpholine (DMPT) was used to synthesize two new Ni(II) complexes via a self-assembly technique. The two complexes were synthesized by a one-pot synthesis strategy and characterized by elemental analysis, FTIR and single-crystal X-ray diffraction analysis to be [Ni(DMPT)(H2O)3](NO3)2.3H2O (1) and [Ni(DMPT)(H2O)3](NO3)2.H2O (2). The structures of both complexes were very similar regarding the coordination sphere and counter anions, but differ only in the number of the crystal water molecules. In the case of complex 1, there are three water molecules instead of one H2O molecu…
Isostructural Inorganic–Organic Piperazine-1,4-diium Chlorido- and Bromidoantimonate(III) Monohydrates: Octahedral Distortions and Hydrogen Bonds
2020
Halogenidoantimonate(III) monohydrates of the (C4H12N2)[SbX5]·