New Hybrid (E)‐4‐((pyren‐1‐ylmethylene) amino)‐N‐(thiazol‐2‐yl) benzenesulfonamide as a Potential Drug Candidate: Spectroscopy, TD‐DFT, NBO, FMO, and MEP …

M Erdoğan, G Serdaroğlu - ChemistrySelect, 2021 - Wiley Online Library
A novel pyrene‐sulfathiazole‐based potential drug candidate 3 was designed, successfully
synthesized by a condensation reaction of pyrenecarboxaldehyde (1) with sulfathiazole (2) …

Theoretical investigation on the molecular structure, Infrared, Raman and NMR spectra of para-halogen benzenesulfonamides, 4-X-C6H4SO2NH2 (X= Cl, Br or F)

M Karabacak, M Çınar, A Çoruh, M Kurt - Journal of Molecular Structure, 2009 - Elsevier
In the present study, the structural properties of para-halogen benzenesulfonamides, 4-
XC6H4SO2NH2 (4-chlorobenzenesulfonamide (I), 4-bromobenzenesulfonamide (II) and 4 …

4‐[(1, 3‐Dioxoisoindolin‐2‐yl) methyl] benzenesulfonamide: Full Structural and Spectroscopic Characterization and Molecular Docking with Carbonic Anhydrase II

H Gökce, N Öztürk, Y Sert, AS El‐Azab… - …, 2018 - Wiley Online Library
The structural, spectral, electronic, thermodynamic and nonlinear optical features of 4‐[(1, 3‐
dioxoisoindolin‐2‐yl) methyl] benzenesulfonamide were investigated using experimental …

Applications and properties of the Bijvoet intensity ratio

HD Flack, G Bernardinelli - Acta Crystallographica Section A …, 2008 - journals.iucr.org
An empirical relationship of use in prediction and evaluation is established between the
standard uncertainty of the Flack parameter and the Bijvoet intensity ratio. The expected …

Why direct and post-refinement determinations of absolute structure may give different results

DJ Watkin, RI Cooper - Acta Crystallographica Section B …, 2016 - journals.iucr.org
Direct determination of the Flack parameter as part of the structure refinement procedure
usually gives different, though similar, values to post-refinement methods. The source of this …

Sulfoxides: potent co-crystal formers

KS Eccles, CJ Elcoate, SP Stokes… - Crystal growth & …, 2010 - ACS Publications
The design of co-crystals requires knowledge of robust supramolecular synthons. The
sulfoxide is a potent hydrogen bond acceptor and has been used as a co-crystal former with …

Conformational properties of ortho-nitrobenzenesulfonamide in gas and crystalline phases. Intra- and intermolecular hydrogen bond

NI Giricheva, GV Girichev, YS Medvedeva… - Structural Chemistry, 2011 - Springer
A combined gas-phase electron diffraction and quantum chemical (B3LYP/6-311+ G**,
B3LYP/cc-pvtz, MP2/cc-pvtz) study of molecular structure of 2-nitrobenzenesulfonamide (2 …

[PDF][PDF] 2, 2, 2-Trimethyl-N-(phenylsulfonyl) acetamide

BT Gowda, S Foro, BP Sowmya… - … Section E: Structure …, 2008 - journals.iucr.org
The N—H and C= O bonds of the SO2—NH—CO group in the title compound,
C11H15NO3S, are anti to each other. The asymmetric unit contains two independent …

[PDF][PDF] 2, 2-Dichloro-N-(phenylsulfonyl) acetamide

BT Gowda, S Foro, PG Nirmala… - … Section E: Structure …, 2008 - journals.iucr.org
The conformation of the N—H and C= O bonds in the title compound, C8H7Cl2NO3S, is
trans. The benzene ring and the SO2—NH—CO—C group form a dihedral angle of 79.75 …

Sodium N-bromobenzenesulfonamidate sesquihydrate

BT Gowda, KM Usha, J Kožíšek… - … Section E: Structure …, 2007 - journals.iucr.org
In the title compound, Na+· C6H5BrNO2S−· 1.5 H2O, there is no interaction between the N
atom and the Na+ cation, and the Na cation exhibits octahedral coordination by three O …