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

Crystal structure and Biological evolution of 5-bromothiophene based 3,4-dihydropyrimidin-2-(1H)-thi(ones)

2021 ◽  
Author(s):  
Venkatachalam Ramkumar ◽  
Ramesh Gardas ◽  
Sourav Banerjee ◽  
Hitendra Patel ◽  
Mayank Sharma ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Antibacterial Activity ◽  
Antifungal Activity ◽  
Biological Evolution ◽  
Calculated Data ◽  
Hirshfeld Surfaces ◽  
Antibacterial Assay ◽  
Pure Product ◽  
Solvent Free Synthesis ◽  
Hirshfeld Surfaces Analysis

Abstract Herein, Solvent-free synthesis of 5-bromothiophene based 3,4-dihydropyrimidin-2-(1H)-thi(ones) was explored. The main advantages of this study are that pure product comes in hand with easy workup and without using any separation technique, a good amount of yield, and formation of product in crude form. We developed a single crystal of 4c, and we analysed crystal structure by Hirshfeld surfaces analysis. All the synthesised compounds were screened for antifungal and antibacterial assay. Among all synthesised compounds, 4a, 4b and 4j have potent antibacterial activity. While 4f, 4g, 4h and 4i show good antifungal activity among all synthesised compounds. We also carried out ADMET prediction for the 4(a-j), and calculated data show that all the compounds have prominent drug-like nature.

Influences of halogen atoms on indole-3-acetonitrile (IAN): Crystal structure and Hirshfeld surfaces analysis

2014 ◽  
Vol 1076 ◽  
pp. 679-686 ◽  
Author(s):  
Yang-Hui Luo ◽  
Li-Jing Yang ◽  
Guangjun Han ◽  
Qing-Ling Liu ◽  
Wei Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Halogen Atoms ◽  
Hirshfeld Surfaces ◽  
Hirshfeld Surfaces Analysis

Crystals of 4-(2-benzimidazole)-1,2,4-triazole and its hydrate: preparations, crystal structure and Hirshfeld surfaces analysis

2015 ◽  
Vol 42 (4) ◽  
pp. 3157-3168 ◽  
Author(s):  
Wei Wang ◽  
Yang Ling ◽  
Li-Jing Yang ◽  
Qing-Ling Liu ◽  
Yang-Hui Luo ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hirshfeld Surfaces ◽  
Hirshfeld Surfaces Analysis

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-(1H-indol-3-yl)ethanaminium acetate hemihydrate

2019 ◽  
Vol 75 (4) ◽  
pp. 451-455 ◽  
Author(s):  
Balakrishnan Rajeswari ◽  
Radhakrishnan Santhi ◽  
Palaniyappan Sivajeyanthi ◽  
Kasthuri Balasubramani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Hirshfeld Surfaces ◽  
Molecular Salt ◽  
Hirshfeld Surfaces Analysis

The title molecular salt, C10H13N2 +·C2H3O2 −·0.5H2O, crystallized with four 2-(1H-indol-3-yl)ethanaminium cations (A, B, C and D) and four acetate anions in the asymmetric unit, together with two water molecules of crystallization. Each cation is linked to an anion by a C—H...π interaction. The alkylaminium side chains have folded conformations, with N—C—C—C torsion angles of −58.5 (3), 59.5 (3), −64.6 (3) and −56.0 (3)° for cations A, B, C and D, respectively. In the crystal, the cations and anions are liked by N—H...O and C—H...O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by the water molecules via Owater—H...O and N—H...Owater hydrogen bonds, forming layers lying parallel to the bc plane. The overall intermolecular interactions were investigated using Hirshfeld surfaces analysis.

scholarly journals Crystal structure and Hirshfeld surfaces analysis of the nickel(II) complex of the Shiff base ligand 6,6′-{(1E,1′E)-[ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[2-(trifluoromethoxy)phenol]

2019 ◽  
Vol 75 (3) ◽  
pp. 328-331
Author(s):  
Sibel Demir Kanmazalp ◽  
Seher Meral ◽  
Necmi Dege ◽  
Aysen Alaman Agar ◽  
Igor O. Fritsky
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Schiff Base Ligand ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Two Dimensional ◽  
Hirshfeld Surfaces ◽  
Square Planar ◽  
Shiff Base ◽  
Hirshfeld Surfaces Analysis

In the title complex, (6,6′-{(1E,1′E)-[ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[2-(trifluoromethoxy)phenol]-κ4 O,N,N′,O′)nickel(II), [Ni(C18H12F6N2O4)], the nickel(II) ion has a square-planar coordination sphere, being ligated by two N and two O atoms of the Schiff base ligand 6,6′-{(1E,1′E)-[ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[2-(trifluoromethoxy)phenol] (L). Inversion-related molecules are linked by a short Ni...Ni interaction of 3.2945 (6) Å forming a dimer. In the crystal, the dimers stack up the a axis, with a closest Ni...Ni separation of ca 3.791 Å. There are no other significant intermolecular interactions present. However, the Hirshfeld surface analysis and the two-dimensional fingerprint plots indicate that the packing is dominated by H...F/F...H, H...H, O...H/H...O and C...H/H...C contacts.

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
Sign in / Sign up

Export Citation Format

Share Document