Quantitative analysis of weak interactions by Lattice energy calculation, Hirshfeld surface and DFT studies of sulfamonomethoxine
KD Patel, UH Patel - Journal of Molecular Structure, 2017 - Elsevier
Abstract Sulfamonomethoxine, 4-Amino-N-(6-methoxy-4-pyrimidinyl) benzenesulfonamide
(C 11 H 12 N 4 O 3 S), is investigated by single crystal X-ray diffraction technique. Pair of N …
(C 11 H 12 N 4 O 3 S), is investigated by single crystal X-ray diffraction technique. Pair of N …
Persistent prevalence of non-covalent interaction in pyrimidine containing sulfonamide derivative: A quantum computational analysis
A novel pyrimidine containing sulfonamide derivative has been synthesized and
characterized by spectroscopic techniques like FT-IR, NMR and Mass. Single crystal X-ray …
characterized by spectroscopic techniques like FT-IR, NMR and Mass. Single crystal X-ray …
Experimental and computational insights into polymorphism in an antimicrobial sulfadrug: discovery of a novel monoclinic form of sulfamerazine
Abstract Sulfamerazine (4-Amino-N-(4-methylpyrimidin-2-yl) benzenesulfonamide) is a
polymorphic molecule crystallizing in three forms: Form I: Pn 21 a polymorph (with three …
polymorphic molecule crystallizing in three forms: Form I: Pn 21 a polymorph (with three …
Crystal polymorphism and spectroscopical properties of sulfonamides in solid state by means of First Principles calculations
CI Sainz-Díaz, AP de la Luz… - Journal of Computer …, 2022 - Springer
Sulfonamides are an important class of therapeutic agents. The increase in the number of
new sulfonamide derivatives makes it necessary to study more rationally the chemical …
new sulfonamide derivatives makes it necessary to study more rationally the chemical …
A theoretical probe on the non-covalent interactions of sulfadoxine drug with pi-acceptors
L Sandhiya, K Senthilkumar - Journal of Molecular Structure, 2014 - Elsevier
A detailed analysis of the interaction between an antimalarial drug sulfadoxine and four pi-
acceptors, tetrachloro-catechol, picric acid, chloranil, and 2, 3-dichloro-5, 6-dicyano-1, 4 …
acceptors, tetrachloro-catechol, picric acid, chloranil, and 2, 3-dichloro-5, 6-dicyano-1, 4 …
Combined DFT calculation, Hirshfeld surface analysis, and Energy framework study of non-covalent interactions in the crystal structure of (Z)-5-ethylidene-2 …
The thiohydantoin core is used in the synthesis and development of new drugs.
Furthermore, the study of these materials allows us to analyze the role that non-covalent …
Furthermore, the study of these materials allows us to analyze the role that non-covalent …
Polymorphism, intermolecular interactions, and spectroscopic properties in crystal structures of sulfonamides
CI Sainz-Díaz, M Francisco-Márquez… - Journal of …, 2018 - Elsevier
The antibiotics family of sulfonamides has been used worldwide intensively in human
therapeutics and farm livestock during decades. Intermolecular interactions of these …
therapeutics and farm livestock during decades. Intermolecular interactions of these …
Crystal structure, Hirshfeld surface analysis, DFT optimized molecular structure and the molecular docking studies of 1-[2-(cyanosulfanyl) acetyl]-3-methyl-2, 6-bis (4 …
AR Karthiga, S Divyabharathi, RR Shalo… - Structure …, 2024 - journals.iucr.org
The two molecules in the asymmetric unit of the title compound, C23H24N2O2S, have a
structural overlap with an rms deviation of 0.82 Å. The piperidine rings adopt a distorted boat …
structural overlap with an rms deviation of 0.82 Å. The piperidine rings adopt a distorted boat …
Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole
A Fatima, K Pooja, S Savita, M Singh, I Verma… - Journal of Molecular …, 2021 - Elsevier
Sulfathiazole (ST) was investigated quantum chemically by DFT approach, surface analysis
by Hirshfeld and experimentally by NMR (FT-IR, UV-Visible 1H-NMR and 13C-NMR). The …
by Hirshfeld and experimentally by NMR (FT-IR, UV-Visible 1H-NMR and 13C-NMR). The …
Probing the hydrogen bond network in the crystal structure of a sulfonamide derivative: A quantum chemical approach
A novel sulfonamide derivative, N-[2-[(5-bromo-2-chloro-4-pyrimidinyl) thio]-4-
methoxyphenyl] benzene sulfonamide, was synthesized and characterized using …
methoxyphenyl] benzene sulfonamide, was synthesized and characterized using …