Crystal Structure and Hirshfeld Surface Analysis of Bis(3-thienoyl) Disulfide

The spectroscopic characterization (¹H, ¹³C{¹H} NMR, UV–Vis) and single-crystal X-ray diffraction (scXRD) analysis accomplished by inspection of the Hirshfeld surface of bis(3-thienoyl) disulfide (1) is described. The title compound 1 crystallizes in the monoclinic space group P2₁/n. The unit cell parameters are a?=?7.9959(3) Å, b?=?6.4348(3) Å, c?=?22.4924(9) Å, β?=?100.108(4)°, V?=?1139.32(8) ų, Z?=?4, R_gt(F)?=?0.0278, wR_ref(F²)?=?0.0667. The packing of 1 is dominated by S?O and S?S interactions, giving a 2D layer structure parallel to (101). The X‐ray crystal structure analysis revealed the packing of 1 is dominated by S?O and S?S interactions, giving a 2D layer structure parallel to (101). The intermolecular interactions in 1 were analyzed using the Hirshfeld surface method including 2D fingerprint plots and enrichment ratios (E), which shows that the most favored intermolecular contacts are the O?H and C?S indicated by E values above 1.30. The interaction energies between molecular pairs revealed the importance of the weak O?H and C?S interactions in stabilizing the molecular structure of 1.

Graphic Abstract

Single crystal X-ray structure analysis, DFT calculations and Hirshfeld surface analysis to identify intermolecular interactions within the solid state structure of bis(3-thienoyl) disulfide (1).

     

Crystal Structure and Hirshfeld Surface Analysis of (E)-1-(4-Bromophenyl)-2-(2,2-Dichloro-1-(4-Fluorophenyl)vinyl)diazene

Crystallography Reports - The CuCl-catalyzed olefination with CCl4 in the presence of tetramethylethylenediamine in DMSO leads to the formation of...     

Synthesis,Crystal Structure and Hirshfeld Surface Analysis of Ethyl 4-(4-(2-Bromoethyl)-1H-1,2,3-triazol-1-yl)benzoate

Crystallography Reports - The title compound, C13H14BrN3O2, was synthesized by click chemistry (CuAAC) using 4-bromobut-1-yne and ethyl 4-azidobenzoate. Its molecular structure was determined by 1H...     

Synthesis,Crystal Structure,and Hirshfeld Surface Analysis of Rubidium trans-Bis(N-methyliminodiacetato)chromate(III)

Crystallography Reports - A new rubidium salt, Rb[Cr(C5H7NO4)2] (C5H7NO4 = mida, methyliminodiacetate), was prepared and its molecular structure was determined from synchrotron X-ray data at 173 K....     

Hirshfeld Surface Analysis and Crystal Structure of [2-Bromo-4-(4-Fluoro-Benzoyl)-Phenoxy]-Acetic Acid Ethyl Ester

The title compound C₁₇H₁₄BrFO₄ was synthesized using 3-Bromo-4-hydroxy-phenyl-(4-fluoro-phenyl)-methanone, ethyl chloroacetate, and anhydrous potassium carbonate. Its structure was established using elemental analysis, NMR, and single crystal X-ray diffraction techniques. The compound crystallizes in orthorhombic crystal system and space group Pbca. The cell parameters are a = 10.1444(13) Å, b = 8.2781(10) Å, c = 38.423(5) Å, Z = 8, V = 3226.6(7) ų. The dihedral angle between two least squares planes of two phenyl rings bridged by keto carbonyl group is ?28.2(5)°. The molecule exhibits intermolecular interactions of the type C?H…F and C?H…O. The intercontacts in the crystal structure are studied using Hirshfeld surface analysis.     

Copper(II) Coordination Complex Constructed from Halogenated Tetradentate Schiff Base Ligand: Synthesis,Crystal Structure,and Hirshfeld Surface Analysis

Crystallography Reports - Copper complex [Cu-3Br-salen]] (3-Br-salen = N,N'-bis(3-bromosalicylidene)ethylene-1,2-diamine) is synthesized as a part of the research work of exploring the...     

3-(benzo[d]thiazol-2-YL)phenol and 4-(benzo[d]thiazol-2-YL)phenol: Crystal Structure Determination,DFT Calculations and Visualizing Intermolecular Interactions Using Hirshfeld Surface Analysis

This article describes the synthesis and X-ray crystal structure analysis of 3-(benzo[d]thiazol-2-yl) phenol (I) and 4-(benzo[d]thiazol-2-yl)phenol (II), crystallized in centrosymmetric triclinic and orthorhombic space groups respectively. The packing in the unit cell of these two positional isomers are different resulting difference in various types of intermolecular interactions (C-H…S, O-H…O_w and O-H…N) connect the molecules into 2D frameworks. Due to presence of lattice water in compound (I), H-bonding interactions are strong and melting point of (I) is comparatively higher than (II). The DFT optimized molecular geometries in (I) and (II) agree closely with those obtained from crystallographic studies.     

Interhalogen 1,2,3-Triazolium Ionic Liquid: Synthesis,Crystal Structure,Hirshfeld Surface Analysis and Photophysical Properties

Journal of Chemical Crystallography - A new interhalogen ionic liquid [C17H25N3Br]+[IBr2]? (IL-1) was synthesized from its triazolium iodide precursor [C17H26N3+I?] in THF under cold...     

Chemical Synthesis,X-ray Crystallography,Hirshfeld Surface Analysis,and Molecular Docking Studies of (E)-2-(((3-Bromophenyl)imino)methyl)-5-(diethylamino)phenol Schiff Base

Crystallography Reports - The title Schiff base compound (I), C17H19BrN2O, has been synthesized by the reaction of 4-(diethylamino)-2-hydroxybenzaldehyde and 3-bromoaniline. The dihedral angle...     

Alternative Synthesis and Structural Analysis of the Antioxidant and Antitumor Agent 2-(3,5-Dimethoxyphenyl)-2,3-Dihydroquinolin-4(1H)-One

Journal of Chemical Crystallography - Herein we present the synthesis, structure and NMR and mass spectroscopic analyses of the antioxidant 2-(3,5-dimethoxyphenyl)-2,3-dihydroquinolin-4(1H)-one...     

4-(2-Methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile; synthesis,characterization, Hirshfeld surface analysis and chemical activity studies

This work deals with experimental and theoretical study of the 4-(2-methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile (MPPP). The MPPP was synthesized and characterized by FT-IR and NMR, and X-ray single-crystal determination. Hirshfeld surface analysis revealed the nature of intermolecular contacts, the fingerprint plots and molecular surface contours provided the information about the percentage contribution and bond interactions. The structural data of the molecule in the ground state was calculated using the DFT employing B3LYP/6-311++G(d,p) basis set. The energetic behavior of the organic dye sensitizer MPPP in solvent media was examined. In addition, chemical activity, NLO, net charges by MPA & NPA, MEP and Fukui function analysis were investigated. Based on vibrational analysis, the thermodynamic properties were calculated at different temperatures and corresponding relations between the properties and temperature were obtained.     

The hydrogen bonding in 1-ethynyl-2-(2′-carbethoxy-1′-vinyl)-2,3-dimethyl-6-isopropyl-cyclohexan-1-ol

The X-ray crystal structure of the title compound, C₁₈H₂₈O₃, is determined. The hydrogen bond scheme does not follow considerations based on hierarchies of donor and acceptor strengths. The hydroxyl group of the molecule accepts only very weak C–H···O interactions.     

Synthesis, Spectroscopic and Thermal Studies of Zinc(II) Complexes with the Symmetrical Bidentate Schiff-Base Ligand (2,3-MeO-ba)2en: Crystal Structure of Zn((2,3-MeO-ba)2en)I2

Abstract  

Two zinc(II) complexes [ZnI₂((2,3-MeO-ba)₂en)] (1) and [ZnCl₂((2,3-MeO-ba)₂en)] (2), with the symmetrical bidentate Schiff-base ligand (2,3-MeO-ba)₂en [N,N′-bis(2,3-dimethoxybenzylidene)-1,2-diaminoethane] have been synthesized and characterized by elemental analyses (CHN), FT-IR and ¹H-NMR spectroscopy. The thermal behaviors of these complexes were studied using thermogravimetry in order to evaluate their thermal stability and thermal decomposition pathways. The crystal structure of [ZnI₂((2,3-MeO-ba)₂en)] (1) was determined from single-crystal X-ray diffraction. The coordination polyhedron about the zinc(II) center in the complex 1 is best described as a distorted tetrahedron.