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Ionic Crystal Structures02:42

Ionic Crystal Structures

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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The reaction of weakly electrophilic aryldiazonium (also called arenediazonium) salts with highly activated aromatic compounds leads to the formation of products with an —N=N— link, called an azo linkage. This reaction, presented in Figure 1, is known as diazo coupling and occurs without the loss of the nitrogen atoms of the aryldiazonium salt. Highly activated aromatic compounds such as phenols or arylamines favor the diazo coupling reaction. The coupling generally occurs at the para...
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Structure of Amines01:19

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The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’ carbon–carbon bond (154 pm). These aspects are...
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Sulfur Assimilation01:20

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Sulfur is an essential element in biological systems, contributing to synthesizing key biomolecules, including amino acids such as cysteine and methionine, and cofactors such as coenzyme A and biotin. Microorganisms primarily assimilate sulfur as sulfate (SO₄²⁻) from the environment, which must undergo a series of biochemical transformations before it can be incorporated into cellular components. As sulfate is highly oxidized, it must undergo assimilatory sulfate reduction to...
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Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism01:21

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Polymorphism refers to the existence of a drug substance in multiple crystalline forms, known as polymorphs. Recently, this term has been expanded to include solvates (forms containing a solvent), amorphous forms (non-crystalline forms), and desolvated solvates (forms from which the solvent has been removed).
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Crystal Field Theory - Octahedral Complexes02:58

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Preparation of Contiguous Bisaziridines for Regioselective Ring-Opening Reactions
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Crystal structure of azimsulfuron.

Youngeun Jeon1, Jineun Kim1, Eunjin Kwon1

  • 1Department of Chemistry and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 660-701, Republic of Korea.

Acta Crystallographica. Section E, Crystallographic Communications
|August 18, 2015
PubMed
Summary

This study details a novel sulfonyl-urea herbicide, 1-(4,6-dimethoxy-pyrimidin-2-yl)-3-[1-methyl-4-(2-methyl-2H-tetra-zol-5-yl)pyrazol-5-ylsulfonyl]urea. Its crystal structure reveals specific dihedral angles and intermolecular interactions contributing to its three-dimensional architecture.

Keywords:
azimsulfuroncrystal structureherbicidehydrogen bonding

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Area of Science:

  • Agrochemicals
  • Crystallography
  • Organic Chemistry

Background:

  • Sulfonyl-urea herbicides are crucial in modern agriculture for weed control.
  • Understanding the molecular structure of herbicides is key to optimizing their efficacy and safety.

Purpose of the Study:

  • To elucidate the crystal structure of the novel sulfonyl-urea herbicide: 1-(4,6-dimethoxy-pyrimidin-2-yl)-3-[1-methyl-4-(2-methyl-2H-tetra-zol-5-yl)pyrazol-5-ylsulfonyl]urea.
  • To analyze the dihedral angles and intermolecular interactions within the crystal lattice.

Main Methods:

  • Single-crystal X-ray diffraction analysis.
  • Analysis of dihedral angles between ring systems.
  • Identification of hydrogen bonding and π-π interactions.

Main Results:

  • The dihedral angles between the pyrazole core and the di-meth-oxy-pyrimidine and tetra-zole rings were determined to be 79.10(8)° and 17.21(16)°, respectively.
  • N-H⋯O hydrogen bonds form R2(2)(8) inversion dimers, linking adjacent molecules.
  • Weak C-H⋯O, C-H⋯N hydrogen bonds, and π-π interactions contribute to the overall 3D crystal structure.

Conclusions:

  • The detailed crystal structure provides insights into the molecular conformation of this sulfonyl-urea herbicide.
  • The identified intermolecular interactions are crucial for understanding the compound's solid-state properties and potential biological activity.