Crystal structures, Hirshfeld surface analysis and PIXEL calculations of two chalcone derivatives, containing isopropoxy substituents: importance of dispersion energy

Crystal structures, DFT calculations and Hirshfeld surface analysis of two (E)-3-(aryl)-1-(naphthalen-1-yl)prop-2-en-1-one chalcone derivatives, potential Mycobacterium tuberculosis Enoyl ACP reductase (InhA) inhibitors and optical materials: conformational differences within the prop-2-en-1-one unit

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131091 ◽

2021 ◽

pp. 131091

Author(s):

Magaly Girão Albuquerque ◽

Raoni Schroeder B. Gonçalves ◽

Camilo Henrique da Silva Lima ◽

Fernanda Lima de Azevedo Maia ◽

Sérgio de Paula Machado ◽

...

Keyword(s):

Mycobacterium Tuberculosis ◽

Dft Calculations ◽

Crystal Structures ◽

Surface Analysis ◽

Optical Materials ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Chalcone Derivatives ◽

Enoyl Acp Reductase

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Synthesis, Crystal Structures, Hirshfeld Surface Analysis, and Magnetic Properties of Two Cu/Ni Schiff‐Base Complexes

Journal of Cluster Science ◽

10.1007/s10876-021-02081-w ◽

2021 ◽

Author(s):

Fayun Chen ◽

Haiyang Zhang ◽

Guangzhao Li ◽

Shuhua Zhang

Keyword(s):

Magnetic Properties ◽

Schiff Base ◽

Crystal Structures ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Schiff Base Complexes ◽

Hirshfeld Surface Analysis

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α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins

Tetrahedron ◽

10.1016/j.tet.2021.132376 ◽

2021 ◽

pp. 132376

Author(s):

Larisa E. Alkhimova ◽

Maria G. Babashkina ◽

Damir A. Safin

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

In Silico ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies ◽

In Silico Molecular Docking

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Phenylacetic acid co-crystals with acridine, caffeine, isonicotinamide and nicotinamide: Crystal structures, thermal analysis, FTIR spectroscopy and Hirshfeld surface analysis

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.02.066 ◽

2017 ◽

Vol 1139 ◽

pp. 60-66 ◽

Cited By ~ 5

Author(s):

Francoise M. Amombo Noa ◽

Ayesha Jacobs

Keyword(s):

Thermal Analysis ◽

Ftir Spectroscopy ◽

Crystal Structures ◽

Surface Analysis ◽

Phenylacetic Acid ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

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Synthesis, crystal structures, Hirshfeld surface analysis, theoretical insight and molecular docking studies of dinuclear and triply bridged Cu(II) carboxylate complexes with 2,2’-bipyridine or 1,10-phenanthroline

Polyhedron ◽

10.1016/j.poly.2021.115502 ◽

2021 ◽

pp. 115502

Author(s):

Abiodun A. Ajibola ◽

Kyle A. Grice ◽

Fouzia Perveen ◽

Agnieszka Wojciechowska ◽

Lesław Sieroń ◽

...

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Carboxylate Complexes ◽

Molecular Docking Studies ◽

Theoretical Insight

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Electronic aspects of hydrogen bond patterns of P=O···H in crystal structures of phosphoramido acid derivatives: QSAR study of anti-urease activity, Hirshfeld surface analysis, and DFT calculations

Journal of the Iranian Chemical Society ◽

10.1007/s13738-020-01862-w ◽

2020 ◽

Vol 17 (6) ◽

pp. 1387-1400

Author(s):

Lida Asadi ◽

Khodayar Gholivand ◽

Karim Zare

Keyword(s):

Hydrogen Bond ◽

Dft Calculations ◽

Crystal Structures ◽

Surface Analysis ◽

Urease Activity ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Qsar Study ◽

Hydrogen Bond Patterns

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Crystal structures, Hirshfeld surface analysis and PIXEL calculations of four (E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one derivatives, containing methoxy substituents. The importance of π interactions

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128652 ◽

2020 ◽

Vol 1221 ◽

pp. 128652

Author(s):

Ligia R. Gomes ◽

John N. Low ◽

Alan B. Turner ◽

James L. Wardell ◽

Alessandra C. Pinheiro

Keyword(s):

Crystal Structures ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Π Interactions

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Co-crystal structures of 2,4-diamino-6-phenyl-1,3,5-triazine – 4-chlorobenzoic acid/4-methoxybenzoic acid: Synthesis, structural and Hirshfeld surface analysis

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2019.1577485 ◽

2018 ◽

Vol 668 (1) ◽

pp. 105-117

Author(s):

Ramalingam Sangeetha ◽

Kasthuri Balasubramani ◽

Kaliyaperumal Thanigaimani ◽

Savaridasson Jose kavitha ◽

Madhukar Hemamalini

Keyword(s):

Crystal Structures ◽

Surface Analysis ◽

Acid Synthesis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Chlorobenzoic Acid ◽

Methoxybenzoic Acid

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Synthesis, crystal structures, fluorescence, electrochemiluminescent properties, and Hirshfeld surface analysis of four Cu/Mn Schiff‐basecomplexes

Applied Organometallic Chemistry ◽

10.1002/aoc.5712 ◽

2020 ◽

Vol 34 (8) ◽

Cited By ~ 1

Author(s):

Yumei Zeng ◽

Haiyang Zhang ◽

Yujie Zhang ◽

Fanghua Ji ◽

Jinlu Liang ◽

...

Keyword(s):

Crystal Structures ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

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Supramolecular architectures in N-(4-bromobenzoyl)-arylsulfonamides: crystal structures and Hirshfeld surface analysis

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1515/zkri-2016-2008 ◽

2017 ◽

Vol 232 (11) ◽

Cited By ~ 1

Author(s):

Shivalingegowda Naveen ◽

Achar Gurumurthy Sudha ◽

Erachikkaiah Suresha ◽

Neratur Krishnappagowda Lokanath ◽

Parameshwar Adimule Suchetan

Keyword(s):

Detailed Analysis ◽

Crystal Structures ◽

Surface Analysis ◽

Molecular Packing ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Supramolecular Architectures

AbstractA detailed analysis of the molecular packing of five N-(4-bromobenzoyl)-substituted benzenesulfonamides, i-X~4-Br (

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