Recurrent motifs in pharmaceutical cocrystals involving glycolic acid: X-ray characterization, Hirshfeld surface analysis and DFT calculations

CrystEngComm ◽  
2020 ◽  
Vol 22 (40) ◽  
pp. 6674-6689
Author(s):  
C. Alvarez-Lorenzo ◽  
A. Castiñeiras ◽  
A. Frontera ◽  
I. García-Santos ◽  
J. M. González-Pérez ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Glycolic Acid ◽  
Energy Landscape ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Pharmaceutical Cocrystals ◽  
X Ray ◽  
Stabilization Energies ◽  
Recurrent Motifs

Crystallization studies on some pyridinecarboxamides and methylated xanthines with glycolic acid as coformer, were carried out on formation of synthons and their influence on stability and solubility, the energy landscape and stabilization energies.

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.

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of thiosemicarbazone complexes of Mn+ ions (n = 2, 3; M = Ni, Cd, Mn, Co and Cu)

CrystEngComm ◽  
2016 ◽  
Vol 18 (6) ◽  
pp. 1009-1023 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Alfonso Castiñeiras ◽  
Piotr Garczarek ◽  
Antonio Bauzá ◽  
Arnold L. Rheingold ◽  
...  
Keyword(s):  
Transition Metal ◽  
Dft Calculations ◽  
Metal Ions ◽  
Surface Analysis ◽  
Transition Metal Ions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Thiosemicarbazone Complexes

Herein we report the synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of seven complexes of transition metal ions with pyridine-based thiosemicarbazone ligands.

scholarly journals Relevant π-hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxoacetate derivatives: Hirshfeld surface analysis and DFT calculations

CrystEngComm ◽  
2020 ◽  
Vol 22 (21) ◽  
pp. 3567-3578 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Khawaja Ansar Yasin ◽  
Shahid Aziz ◽  
Saba Urooge Khan ◽  
Muhammad Nawaz Tahir ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Triazole Derivatives ◽  
Self Assembled

We report the synthesis and X-ray characterization of four triazole derivatives that include an α-ketoester functionality and two phenyl substituents. The compounds form self-assembled dimers in the solid state establishing two symmetrically equivalent O⋯π-hole interactions.

scholarly journals Recurrent π–π stacking motifs in three new 4,5-dihydropyrazolyl–thiazole–coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations

2020 ◽  
Vol 44 (34) ◽  
pp. 14592-14603 ◽  
Author(s):  
Murtaza Madni ◽  
Muhammad Naeem Ahmed ◽  
Muhammad Hafeez ◽  
Muhammad Ashfaq ◽  
Muhammad Nawaz Tahir ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Π Stacking

Two different π–π stacking modes are described, studied and characterized in the crystal structures of 4,5-dihydropyrazolyl–thiazole–coumarin hybrids, including a partial aliphatic ring.

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of Zn(ii) and Cd(ii) complexes based on isonicotinoylhydrazone ligand

CrystEngComm ◽  
2016 ◽  
Vol 18 (24) ◽  
pp. 4587-4596 ◽  
Author(s):  
Farhad Akbari Afkhami ◽  
Ali Akbar Khandar ◽  
Ghodrat Mahmoudi ◽  
Waldemar Maniukiewicz ◽  
Janusz Lipkowski ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray
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