Results 221 to 230 of about 26,745,674 (243)

Hirshfeld surface analysis of two new phosphorothioic triamide structures

Acta Crystallographica Section C Structural Chemistry, 2015
Hirshfeld surfaces and two-dimensional fingerprint plots are used to analyse the intermolecular interactions in two new phosphorothioic triamide structures, namelyN,N′,N′′-tris(3,4-dimethylphenyl)phosphorothioic triamide acetonitrile hemisolvate, P(S)[NHC6H3-3,4-(CH3)2]3·0.5CH3CN or C24H30N3PS·0.5CH3CN, (I), andN,N′,N′′-tris(4-methylphenyl ...
Amir Hossein, Alamdar, Mehrdad, Pourayoubi, Anahid, Saneei, Michal, Dušek, Monika, Kučeráková, Margarida S, Henriques   +5 more
openaire   +2 more sources

Structural characterization and Hirshfeld surface analysis of racemic baclofen

Journal of Molecular Structure, 2016
Abstract The crystal structure of baclofen, (R,S) [4-amino-3-(4-chlorophenyl)butanoic acid], (C10H12ClNO2, Mr = 213.66) has been determined by single crystal X-ray diffraction analysis. The title compound crystallizes in the orthorhombic space group Pbca (No. 61) with a = 9.2704(5), b = 7.0397(4), c = 30.4015(15) A, V = 1984.0(2) A3 and Z = 8.
Waldemar Maniukiewicz, Monika Oracz, Lesław Sieroń   +2 more
openaire   +1 more source

DFT study and Hirshfeld surface analysis of third polymorph of sulfamerazine

AIP Conference Proceedings, 2016
The third polymorph of sulfamerazine crystallized as two molecules per asymmetric unit having orthorhombic system with space group Pna21. The ab-initio and density functional theory (DFT) are used to optimize the molecular structure and to calculate frontier molecular orbitals and Mullikan charge distributions.
Mahesh K. Patel, Sanjay M. Tailor, Urmila H. Patel   +2 more
openaire   +1 more source

Hirshfeld surface analysis of diclofenac acid

AIP Conference Proceedings, 2019
Deniz Baylan, Seda Gunesdogdu Sagdinc
openaire   +1 more source

Crystal structure and Hirshfeld surface analysis of pinaverium bromide dihydrate

Powder Diffraction
In the present study, we have discovered and identified a new crystalline form of pinaverium bromide, pinaverium bromide dihydrate (C 26 H 41 BrNO 4 ⋅Br⋅2H 2 O), whose ...
Dezhen Chen, Wangting Zhou, Yujing Wei, Chenghan Zhuang, Yazheng He, Xiaoli Li, Kaibo Li, Zhaoxia Zhang, Guoqing Zhang   +8 more
openaire   +1 more source

CrystalExplorer: A Program for Hirshfeld Surface Analysis, Visualization and Quantitative Analysis of Molecular Crystals

Journal of Applied Crystallography, 2021
Joshua J McKinnon, Dylan Jayatilaka, Daniel J Grimwood   +2 more
exaly  

Hirshfeld Surface Analysis for Investigation of Intermolecular Interaction of Molecular Crystals

International Journal of Organic Chemistry, 2023
Takashiro Akitsu, Daisuke Nakane
exaly  

Quantum Chemical, Experimental Spectroscopic, Hirshfeld Surface and Molecular Docking Studies of the Anti-Microbial Drug Sulfathiazole

Journal of Molecular Structure, 2021
Saleem Javed, Sandhya Savita, Aysha Fatima   +2 more
exaly  

Ambroxol: Insight Into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

Polycyclic Aromatic Compounds, 2023
Larisa E Alkhimova, Damir A Safin, Tatyana M Burkhanova   +2 more
exaly  

Computational, Spectroscopic, Hirshfeld Surface, Electronic State and Molecular Docking Studies on Phthalic Anhydride

Journal of Molecular Structure, 2022
Saleem Javed, Ghazala Chemistry, Sandhya Savita   +2 more
exaly