Invariant and variable intermolecular interactions in functionalized malonic acid half-esters: X-ray, Hirshfeld surface and PIXEL energy analyses

CrystEngComm ◽  
2015 ◽  
Vol 17 (4) ◽  
pp. 904-915 ◽  
Author(s):  
Perumal Venkatesan ◽  
Subbiah Thamotharan ◽  
Rajendran Ganesh Kumar ◽  
Andivelu Ilangovan
Keyword(s):  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Malonic Acid ◽  
Hirshfeld Surface ◽  
Energy Calculations ◽  
X Ray ◽  
Hirshfeld Surfaces

A series of functionalized malonic acid half-ester derivatives have been synthesized and their crystal structures are determined. Invariant and variable intermolecular interactions in these derivatives are analysed using Hirshfeld surfaces and PIXEL energy calculations.

scholarly journals Crystal Structures, Hirshfeld Surfaces, and Thermal Study of Isostructural Polymeric Ladders of La(III) and Sm(III) Coordination Compounds with 4,4’-Bipyridine and Dibromoacetates

Materials ◽  
2020 ◽  
Vol 13 (19) ◽  
pp. 4274
Author(s):  
Agnieszka Czylkowska ◽  
Anna Pietrzak ◽  
Małgorzata Szczesio ◽  
Bartłomiej Rogalewicz ◽  
Jakub Wojciechowski
Keyword(s):  
Crystal Structures ◽  
Coordination Compounds ◽  
Central Atom ◽  
Thermal Study ◽  
Hirshfeld Surface ◽  
Mixed Ligand ◽  
Enrichment Ratio ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hirshfeld Surfaces

Two novel mixed ligand complexes with general formula [M2(4,4′-bpy)1.5(CBr2HCOO)6(H2O)2]n (where 4,4′-bpy = 4,4′-bipyridine) were synthesized. Thermal analysis was used to describe a solid intermediate and final products of thermolysis. A coupled TG-MS system was used to monitor principal volatile fragments evolved during pyrolysis. Crystal structures of the complexes were determined. Cationic dinuclear M2 (M(III) = La, Sm) coordination cores were obtained. Both crystal structures are isostructural. Single crystal X-ray diffraction analysis revealed that investigated structures of 1D coordination polymers assembled in ladder-like systems. The central atom replacement resulted in unit cell identity parameter П = 0.0091. Additionally, the isostructurality of the reported La(III) and Sm(III) complexes was revealed using Hirshfeld Surface analysis supported by Enrichment Ratio calculations.

scholarly journals Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: crystal structures, Hirshfeld surface analysis and luminescence properties

RSC Advances ◽  
2018 ◽  
Vol 8 (42) ◽  
pp. 23891-23902 ◽  
Author(s):  
Alejandro Di Santo ◽  
Hiram Pérez ◽  
Gustavo A. Echeverría ◽  
Oscar E. Piro ◽  
Rodrigo A. Iglesias ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Coordination Compounds ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Luminescence Properties ◽  
X Ray ◽  
Imidazole Derivatives ◽  
Weak Intermolecular Interactions

We report the synthesis, spectroscopy and X-ray crystal structures of four Cd(ii) and Zn(ii) coordination compounds with imidazole derivatives and thiocyanate as co-ligands.

Investigation of the crystal structures of N-(4-fluorobenzoyl)benzenesulfonamide and N-(4-fluoro-benzoyl)-4-methylbenzenesulfonamide

2015 ◽  
Vol 230 (8) ◽  
Author(s):  
Parameshwar Adimule Suchetan ◽  
Swamy Sreenivasa ◽  
Kalavala Shivaprakash Srivishnu ◽  
Hanumanahalli Nagaraju Lakshmikantha ◽  
Gundagallu Madanagopalareddy Supriya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Hirshfeld Surfaces ◽  
Related Compounds

AbstractThe crystal structures of two closely related compounds, namely, N-(4-fluorobenzoyl)-benzenesulfonamide (I) and N-(4-fluorobenzoyl)-4-methylbenzenesulfonamide (II) are investigated by analysing the packing patterns and intermolecular interactions, and also by Hirshfeld surface analysis. The crystal structure of each of (I) and (II) displays a two-dimensional architecture. Hirshfeld surfaces comprising d

scholarly journals Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former. Corrigendum

2019 ◽  
Vol 75 (12) ◽  
pp. 1952-1952
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
James L. Wardell ◽  
Camila Capelini ◽  
José Daniel Figueroa Villar ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Lattice Energy ◽  
Hirshfeld Surface ◽  
Intermolecular Interaction Energy ◽  
Acta Cryst ◽  
Energy Calculations

In the paper by Gomes et al. [Acta Cryst. (2019), E75, 1403–1410], there was an error and omission in the author and affiliation list.

Crystal structures and Hirshfeld surface analysis of four 1,4-bis(methoxyphenyl)-2,3-diazabuta-1,3-dienes: comparisons of the intermolecular interactions in related compounds

2019 ◽  
Vol 234 (1) ◽  
pp. 59-71 ◽  
Author(s):  
Ligia R. Gomes ◽  
John N. Low ◽  
Nathasha R. de L. Correira ◽  
Thais C.M. Noguiera ◽  
Alessandra C. Pinheiro ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Dimensional Structure ◽  
Intermolecular Hydrogen Bonds ◽  
Π Interactions ◽  
Isomeric Compound ◽  
Related Compounds

Abstract The crystal structures of four azines, namely 1-3-bis(4-methoxyphenyl)-2,3-diaza-1,4-butadiene, 1, 1,3-bis(2,3-dimethoxyphenyl)-2,3-diaza-1,4-butadiene, 2, 1,3-bis(2-hydroxy-3-methoxyphenyl)-2,3-diaza-1,4-butadiene, 3, and 1,3-bis(2-hydroxy-4-methoxyphenyl)-2,3-diaza-1,4-butadiene, 4, are reported. Molecules of 3 and 4, and both independent molecules of 2, Mol A and Mol B, possess inversion centers. The central C=N–N=C units in each molecule is planar with an (E,E) conformation. The intermolecular interactions found in the four compounds are C–H···O, C–H–N, C–H---π and π---π interactions. However, there is no consistent set of intermolecular interactions for the four compounds. Compound, 1, has a two-dimensional undulating sheet structure, generated from C–H···O and C–H···N intermolecular hydrogen bonds. The only recognized intermolecular interaction in 2 is a C–H···O hydrogen bond, which results in a zig-zag chain of alternating molecules, Mol A and Mol B. While 3 forms a puckered sheet of molecules, solely via C–H···π interactions, its isomeric compound, 4, has a more elaborate three-dimensional structure generated from a combination of C–H···O hydrogen bonds, C–H···π and π···π interactions. The findings in this study, based on both PLATON and Hirshfeld approaches, for the four representative compounds match well the reported structural findings in the literature of related compounds, which are based solely on geometric parameters.

X-ray studies on crystalline complexes involving amino acids and peptides. XL. Conformational variability, recurring and new features of aggregation, and effect of chirality in the malonic acid complexes of DL- and L-arginine

2002 ◽  
Vol 58 (6) ◽  
pp. 1051-1056 ◽  
Author(s):  
N. T. Saraswathi ◽  
M. Vijayan
Keyword(s):  
Amino Acids ◽  
Hydrogen Bonding ◽  
Amino Acid ◽  
Crystal Structures ◽  
Malonic Acid ◽  
Conformational Flexibility ◽  
X Ray ◽  
Conformational Variability ◽  
Aggregation Pattern ◽  
Positively Charged

The crystal structures of the complexes of malonic acid with DL- and L-arginine, which contain positively charged argininium ions and negatively charged semimalonate ions, further demonstrate the conformational flexibility of amino acids. A larger proportion of folded conformations than would be expected on the basis of steric consideration appears to occur in arginine, presumably because of the requirements of hydrogen bonding. The aggregation pattern in the DL-arginine complex bears varying degrees of resemblance to patterns observed in other similar structures. An antiparallel hydrogen-bonded dimeric arrangement of arginine, and to a lesser extent lysine, is a recurring motif. Similarities also exist among the structures in the interactions with this motif and its assembly into larger features of aggregation. However, the aggregation pattern observed in the L-arginine complex differs from any observed so far, which demonstrates that all the general patterns of amino-acid aggregation have not yet been elucidated. The two complexes represent cases where the reversal of the chirality of half the amino-acid molecules leads to a fundamentally different aggregation pattern.

scholarly journals Intermolecular interactions in antipyrine-like derivatives 2-halo-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamides: X-ray structure, Hirshfeld surface analysis and DFT calculations

2020 ◽  
Vol 44 (45) ◽  
pp. 19541-19554
Author(s):  
Aamer Saeed ◽  
Asma Khurshid ◽  
Ulrich Flörke ◽  
Gustavo A. Echeverría ◽  
Oscar E. Piro ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Complex Network ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Computational Data

Based on experimental and computational data, a complex network of intermolecular interactions has been rationalized for antipyrine compounds.

Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing

2014 ◽  
Vol 70 (4) ◽  
pp. 681-696 ◽  
Author(s):  
Piyush Panini ◽  
K. N. Venugopala ◽  
Bharti Odhav ◽  
Deepak Chopra
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Crystal Packing ◽  
Lattice Energy ◽  
Biologically Active ◽  
Two Dimensional ◽  
Energy Calculations ◽  
X Ray ◽  
Fingerprint Plots

A new polymorph belonging to the tetrahydropyrimidinium class of compounds, namely 6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-2-(3-(trifluoromethylthio)phenylamino)-3,6-dihydropyrimidin-1-ium chloride, and a hydrate of 2-(3-bromophenylamino)-6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-3,6-dihydropyrimidin-1-ium chloride, have been isolated and characterized using single-crystal X-ray diffraction (XRD). A detailed comprehensive analysis of the crystal packing in terms of the associated intermolecular interactions and a quantification of their interaction energies have been performed for both forms of the two different organic salts (AandB) using X-ray crystallography and computational methods such as density functional theory (DFT) quantum mechanical calculations, PIXEL lattice-energy calculations (with decomposition of total lattice energy into the Coulombic, polarization, dispersion and repulsion contribution), the calculation of the Madelung constant (the EUGEN method), Hirshfeld and two-dimensional fingerprint plots. The presence of ionic [N—H]+...Cl−and [C—H]+...Cl−hydrogen bonds mainly stabilizes the crystal packing in both formsAandB, while in the case ofB·H2O [N—H]+...Owaterand Owater—H...Cl−hydrogen bonds along with [N—H]+...Cl−and [C—H]+...Cl−provide stability to the crystal packing. The lattice-energy calculations from both PIXEL and EUGEN methods revealed that in the case ofA, form (I) (monoclinic) is more stable whereas forBit is the anhydrous form that is more stable. The analysis of the `Madelung mode' of crystal packing of two forms ofAandBand its hydrates suggest that differences exist in the position of the charged ions/atoms in the organic solid state. TheR/E(distance–energy) plots for all the crystal structures show that the molecular pairs in their crystal packing are connected with either highly stabilizing (due to the presence of organicR+and Cl−) or highly destabilizing Coulombic contacts. The difference in crystal packing and associated intermolecular interactions between polymorphs (in the case ofA) or the hydrates (in the case ofB) have been clearly elucidated by the analysis of Hirshfeld surfaces and two-dimensional fingerprint plots. The relative contributions of the various interactions to the Hirshfeld surface for the cationic (dihydropyrimidinium) part and anionic (chloride ion) part for the two forms ofAandBand its hydrate were observed to be different.

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