Results 71 to 80 of about 5,850 (197)

Crystal structure and Hirshfeld surface analysis of 5-hydroxypentanehydrazide

Acta Crystallographica Section E Crystallographic Communications
Carboxyhydrazides are widely used in medicinal chemistry because of their medicinal properties and many drugs have been developed containing this functional group. A suitable intermediate to obtain potential hydrazide drug candidates is the title compound 5-hydroxypentanehydrazide, C5H12N2O2 (1).
Guilherme Augusto Justen, José Severiano Carneiro Neto, Francielli Sousa Santana, Maria Leiriane Batistel Ribas, Felipe Gomes da Silva de Paula, Priscila Paola Dario, Marcelo Gonçalves Montes D'Oca   +6 more
openaire   +3 more sources

Engineering Synergistic Intra‐/Intermolecular Conformational Locking via Side‐Chain Branching: A β‐Sheet‐Inspired Strategy for Planar NIR‐II Phototheranostic Aggregates

Advanced Science, EarlyView.
A bio‐inspired side‐chain branching strategy is developed to orchestrate a dual noncovalent conformational locking (NoCL) network, enabling the construction of perfectly planar NIR‐II phototheranostic aggregates. Such structural precision maximizes light‐harvesting efficiency and optimizes exciton dynamics, ensuring synchronized enhancements in NIR‐II ...
Cheng Lu, Qian Jia, Bo Wu, Chao Li, Ryan T. K. Kwok, Tie‐Gen Chen, Jianwei Sun, Zheng Zhao, Teng‐Teng Chen, Zhongliang Wang, Jacky W. Y. Lam, Ben Zhong Tang   +11 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of (C7H9N4O2)[ZnCl3(H2O)]

Acta Crystallographica Section E: Crystallographic Communications, 2020
In the title molecular salt, 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium aquatrichloridozincate(II), (C7H9N4O2)[ZnCl3(H2O)], the fused ring system of the cation is close to planar, with the largest deviation from the mean plane being 0.037 ...
Hicham El Hamdani, Mohamed El Amane, Mohamed Saadi, Lahcen El Ammari   +3 more
doaj   +1 more source

AI‐Assisted Engineering of Glycyrrhizic Acid/Simvastatin Nanocrystals for Multifunctional Treatment of Bacterial Osteomyelitis

Advanced Science, EarlyView.
Through AI‐assisted screening from FDA‐approved API to overcome the limitations of bacterial osteomyelitis treatment, glycyrrhizic acid and simvastatin are identified as a multifunctional combination capable of self‐assembling into mechanism‐targeting nanocrystals that effectively neutralize reactive oxygen species, suppress M1 macrophage polarization,
Yu Han, Yao Zhao, Chengbo Yang, Miao Niu, Jun Dai, Quanxin Ning, Kai Xiao, Jinzheng Liang, Wensheng Zhang, Liang Wang, Dan Shao, Dongsong Li   +11 more
wiley   +1 more source

N′-[(1E)-(5-Nitrofuran-2-yl)methylidene]thiophene-2-carbohydrazide: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title carbohydrazide, C10H7N3O4S, the dihedral angle between the terminal five-membered rings is 27.4 (2)°, with these lying to the same side of the plane through the central CN2C(=O) atoms (r.m.s.
Laura N. F. Cardoso, Thais C. M. Nogueira, James L. Wardell, Solange M. S. V. Wardell, Marcus V. N. de Souza, Mukesh M. Jotani, Edward R. T. Tiekink   +6 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 3,4-dihydro-2H-anthra[1,2-b][1,4]dioxepine-8,13-dione

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C17H12O4, was synthesized from the dye alizarin. The dihedral angle between the mean plane of the anthraquinone ring system (r.m.s. deviation = 0.039 Å) and the dioxepine ring is 16.29 (8)°. In the crystal, the molecules are linked by
Sofia Zazouli, Mohammed Chigr, Ahmed Jouaiti, Nathalie Kyritsakas, El Mostafa Ketatni   +4 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-2-{[(2-iodophenyl)imino]methyl}-6-methylphenol

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C14H12INO, was synthesized by condensation of 2-hydroxy-3-methylbenzaldehyde and 2-iodoaniline, and crystallizes in the orthorhombic space group P212121.
Sevgi Kansiz, Tuggan Agar, Necmi Dege, Onur Erman Dogan, Ruby Ahmed, Eiad Saif   +5 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of novel pyrazole derivatives [PDF]

Acta Crystallographica Section A Foundations and Advances, 2017
New pyrozole derivatives, 3-(benzo[d][1,3]dioxol-5-yl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carboxamide (I) and 3-(benzo[d][1,3]dioxol-5-yl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (II) are synthesized. These compounds were characterized using elemental analyses, ¹H NMR, ¹³C NMR and mass spectral studies ...
Karthik Kumara, S. Naveen, N. K. Lokanath   +2 more
openaire   +1 more source

First‐Principles Investigation of the Structural, Electronic, Optical, Elastic, and Thermal Properties of Defect Diamond‐Like Hg3P2S8

Advanced Physics Research, EarlyView.
The defect diamond‐like material Hg3P2S8 (HPS) is systematically investigated using first‐principles methods to reveal the interplay between highly distorted HgS4 and rigid PS4 units. The HPS material exhibits a strong anisotropic second‐harmonic generation (SHG) response, favorable optical properties, and low thermal conductivity, highlighting its ...
Saravana Karthikeyan SKS, Sankar Ganesh Ramaraj, Ryo Watanabe, Choji Fukuhara, Chang Yi Kong   +4 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of 2-picolyllithium·3thf

Acta Crystallographica Section E Crystallographic Communications
In the title compound, (2-methylidene-1,2-dihydropyridinium-κN)tris(tetrahydrofuran-κO)lithium, [Li(C6H6N)(C4H8O)3], the lithium ion adopts a distorted LiNO3 tetrahedral coordination geometry and the 2-picolyl anion adopts its enamido form with the lithium ion lying close to the plane of the pyridine ring. A methylene group of one of the thf ligands is
Tristan Mairath, Annika Schmidt, Carsten Strohmann   +2 more
openaire   +3 more sources