scholarly journals Quantitative analysis of intermolecular interactions in 2,2’-((4-bromophenyl)methylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one): insights from crystal structure, PIXEL, Hirshfeld surfaces and QTAIM analysis

2018 ◽  
Vol 130 (2) ◽  
Author(s):  
Subbiah Thamotharan ◽  
Jagatheeswaran Kothandapani ◽  
Subramaniapillai Selva Ganesan ◽  
Natarajan S Venkataramanan ◽  
Shankar Madan Kumar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantitative Analysis ◽  
Intermolecular Interactions ◽  
Qtaim Analysis ◽  
Hirshfeld Surfaces

scholarly journals N-(6-Methoxypyridin-2-yl)-1-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis

2018 ◽  
Vol 74 (9) ◽  
pp. 1254-1258
Author(s):  
Vivek C. Ramani ◽  
Rina D. Shah ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Supramolecular Chains

The title compound, C16H15N5O2, adopts the shape of the letter L with the dihedral angle between the outer pyridyl rings being 78.37 (5)°; the dihedral angles between the central pyrazolyl ring (r.m.s. deviation = 0.0023 Å) and the methylene-bound pyridyl and methyoxypyridyl rings are 77.68 (5) and 7.84 (10)°, respectively. Intramolecular amide-N—H...N(pyrazolyl) and pyridyl-C—H...O(amide) interactions are evident and these preclude the participation of the amide-N—H and O atoms in intermolecular interactions. The most notable feature of the molecular packing is the formation of linear supramolecular chains aligned along the b-axis direction mediated by weak carbonyl-C=O...π(triazolyl) interactions. An analysis of the calculated Hirshfeld surfaces point to the importance of H...H (46.4%), C...H (22.4%), O...H (11.9%) and N...H (11.1%) contacts in the crystal.

Crystal structure, Hirshfeld surfaces, topology, energy frameworks and dielectric studies of 1-(2-chlorophenyl)- 3,3-bis(methylthio)prop-2-en-1-one

2020 ◽  
Vol 235 (3) ◽  
pp. 85-93 ◽  
Author(s):  
Shankar Madan Kumar ◽  
Byrapura Chandregowda Hemraju ◽  
Seegehalli Manjegowda Anil ◽  
Neralekere Kenchegowda Manjunatha ◽  
Menasagere Thammannagowda Swamy ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Diffraction Method ◽  
Computational Method ◽  
Enrichment Ratio ◽  
Dielectric Studies ◽  
Monoclinic Crystal ◽  
Cell Parameters ◽  
Hirshfeld Surfaces

AbstractThe title compound 1-(2-chlorophenyl)-3,3-bis(methylthio)prop-2-en-1-one (1) have been synthesized, crystallized and characterized using FT-IR, 1H NMR, 13C NMR, LCMS and confirmed by single crystal X-ray diffraction method. In addition, the intermolecular interactions in the crystal structure are analyzed using Hirshfeld surfaces computational method. The (1) crystallizes in a monoclinic crystal system (space group P 21/c) with cell parameters a = 17.0132(9) Å, b = 8.6521(4) Å, c = 8.2815(7) Å, β = 95.512(6) ° and Z = 4. Intermolecular hydrogen bonds/interactions of the type C · · · H · · · O, C–H · · · S, C–H · · · Cg and C–Cl · · · Cg stabilize the crystal structure. The intermolecular interactions responsible for crystal packing are analyzed using Hirshfeld surfaces computational method, 2D finger print plots, electrostatic potential surfaces, toplogy surfaces [curvedness (C) and shape index (S), enrichment ratio (E) and 3D energy frameworks]. In addition the dielectric studies were performed for the title molecule. The crystal structure database (CSD) analysis was carried out for structural conformation and crystal packing confirmation. Overall structural studies confirmed that the intermolecular interactions of the type S · · · S chalocogen bonds are involved in crystal packing in addition to the C11–H11 · · · O1, C10–H10B · · · O1, two C10–H10 · · · S1, C4–H11 · · · Cg1 and C1–Cl1 · · · Cg1 interactions.

scholarly journals Crystal Structure, Hirshfeld Surfaces and Energy Framework Studies of a Biologically Active Compound (3E)-3- (2,4- dimethoxybenzyldene) -2,3-dihydro- 4H-chromen-4-one

2021 ◽  
pp. 47-64
Author(s):  
J. Hemalatha ◽  
D. Reuben Jonathan ◽  
D. Angeline Shirmila ◽  
M. Krishna Priya ◽  
K. Laavanya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Condensation Reaction ◽  
Diffraction Method ◽  
Shape Index ◽  
Biologically Active ◽  
Orthorhombic Crystal ◽  
Hirshfeld Surfaces ◽  
Potential Shape

A new chalcone derivative (3E)-3-(2,4-dimethoxybenzyldene)-2,3-dihydro-4H-chromen-4-one (DBDB) has been synthesized by following the Claisen-Schmidt condensation reaction method at ambient temperature using the slow evaporation technique. The 3D crystal structure was solved using the single-crystal X-ray diffraction method (XRD). XRD intensity data reveal that the title compound crystallizes in an orthorhombic crystal system with non-centrosymmetric space group P21 21 21. The crystallographic parameters such as bond lengths, bond angles, torsion angles were estimated and are found to be in the normal range and comparable with the literature values. The unit cell packing of the molecules shows that the adjacent molecules are linked via C-H…O hydrogen bonds. Hirshfeld surfaces namely dnorm, electrostatic potential, shape index, and curvedness were analyzed to visualize and to evaluate the weak intermolecular interactions, positive and negative potential regions, C-H…π, and π…π stacking interactions, respectively. The 2D fingerprint plots for the whole and delineated interactions were generated and analyzed to estimate their contributions to the total Hirshfeld surfaces. The pairwise intermolecular interactions were calculated as the sum of four scaled energy components namely electrostatic (Eele), polarization (Epol), dispersion (Edis), and exchange-repulsion (Erep) and graphically represented as energy frameworks. The energy frameworks analysis reveals that the total stabilizing energy is highly influenced by dispersion (Edis) energy than the other components. In-vitro and in-silico investigations have also been performed for the title molecule which discloses the efficacious for use as a drug in inhibiting breast cancer cells without affecting the normal cells.

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 Synthesis, crystal structure, Hirshfeld surfaces, and thermal, mechanical and dielectrical properties of cholest-5-ene

2017 ◽  
Vol 11 (1) ◽  
pp. 141-150 ◽  
Author(s):  
Shamsuzzaman ◽  
Hena Khanam ◽  
Ashraf Mashrai ◽  
Mohd Asif ◽  
Abad Ali ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hirshfeld Surfaces ◽  
Dielectrical Properties

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

Synthesis, crystal structure, Hirshfeld surfaces analysis and anti-ischemic activity of cinnamide derivatives

2018 ◽  
Vol 1154 ◽  
pp. 72-78 ◽  
Author(s):  
Jian-gang Zhong ◽  
Jia-pei Han ◽  
Xiao-feng Li ◽  
Yi Xu ◽  
Yan Zhong ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hirshfeld Surfaces ◽  
Hirshfeld Surfaces Analysis
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