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Related Concept Videos

Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism01:21

Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism

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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).
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
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Structural Isomerism02:34

Structural Isomerism

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Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
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Properties of Organometallic Compounds01:23

Properties of Organometallic Compounds

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Organometallic compounds are compounds that contain a carbon–metal bond. Carbon belongs to an organyl group like alkyl, aryl, allyl, or benzyl groups. The metal can be from Group I or Group II of the periodic table, a transition metal, or a semimetal.
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Structure of Amines01:19

Structure of Amines

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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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Ionic Crystal Structures02:42

Ionic Crystal Structures

20.9K
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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¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

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A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
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Synthesis and Characterization of Functionalized Metal-organic Frameworks
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Crystal structure of metobromuron.

Gihaeng Kang1, 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
|September 24, 2015
PubMed
Summary

This study details the crystal structure of a phenyl-urea herbicide, 3-(4-bromo-phenyl)-1-methoxy-1-methyl-urea. Molecular interactions like hydrogen bonds and bromine contacts form specific crystal networks.

Keywords:
Br⋯Br contactscrystal structurehydrogen bondingmetobromuronphenyl­urea herbicide

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Area of Science:

  • Agricultural Chemistry
  • Crystallography
  • Organic Chemistry

Background:

  • Phenyl-urea herbicides are widely used in agriculture.
  • Understanding the molecular structure and interactions of herbicides is crucial for their efficacy and environmental impact.
  • The specific compound 3-(4-bromo-phenyl)-1-methoxy-1-methyl-urea is a phenyl-urea herbicide.

Purpose of the Study:

  • To elucidate the crystal structure of 3-(4-bromo-phenyl)-1-methoxy-1-methyl-urea.
  • To analyze the intermolecular interactions governing its crystal packing.
  • To provide insights into the structure-activity relationship of phenyl-urea herbicides.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
  • Analysis of bond lengths, bond angles, and dihedral angles.
  • Identification and characterization of intermolecular interactions, including hydrogen bonds and halogen bonds.

Main Results:

  • The dihedral angle between the urea group and the bromo-phenyl ring was determined to be 39.13(10)°.
  • N-H⋯O and C-H⋯O hydrogen bonds, along with C-H⋯π interactions, form chains along the a-axis.
  • Short intermolecular Br⋯Br contacts [3.648(4) Å] contribute to a two-dimensional network parallel to (101).

Conclusions:

  • The crystal structure reveals specific molecular arrangements driven by various intermolecular forces.
  • The observed packing and interactions provide a structural basis for the herbicide's properties.
  • This detailed structural information can aid in the design of new herbicides with improved characteristics.