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Related Concept Videos

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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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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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
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Conformations of Cyclohexane02:11

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Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...
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Aromatic Hydrocarbon Anions: Structural Overview01:18

Aromatic Hydrocarbon Anions: Structural Overview

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Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
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Syntheses, Crystallization, and Spectroscopic Characterization of 3,5-Lutidine N-Oxide Dehydrate
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Crystal structure of luliconazole.

Anna Ben1,2, Lilianna Chęcińska2

  • 1University of Lodz Doctoral School of Exact and Natural Sciences Narutowicza 68 90-136 Łódź Poland.

Acta Crystallographica. Section E, Crystallographic Communications
|January 8, 2025
PubMed
Summary

The crystal structure of luliconazole, an antifungal agent, was determined. Analysis revealed specific molecular conformations and intermolecular interactions, including hydrogen bonds and Hirshfeld surface contacts.

Keywords:
Hirshfeld surface analysiscrystal structureluliconazole

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Area of Science:

  • Crystallography
  • Medicinal Chemistry
  • Molecular Modeling

Background:

  • Luliconazole is a topical antifungal agent used to treat various skin infections.
  • Understanding the crystal structure of luliconazole is crucial for its formulation and development.
  • Previous studies have focused on its efficacy, but detailed structural information is limited.

Purpose of the Study:

  • To determine and analyze the crystal structure of luliconazole.
  • To investigate the molecular conformation and intermolecular interactions in the solid state.
  • To provide insights into the crystal packing and bonding of luliconazole.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the crystal structure.
  • The crystal structure was analyzed for molecular geometry, conformation, and intermolecular interactions.
  • Hirshfeld surface analysis was used to quantify the nature and extent of intermolecular contacts.

Main Results:

  • The crystal structure of luliconazole (C14H9Cl2N3S2) was successfully elucidated.
  • The luliconazole molecule features a di-thiolane ring in an envelope conformation and a disordered di-chloro-phenyl ring.
  • Intermolecular interactions primarily consist of weak C-H⋯N hydrogen bonds, with Hirshfeld surface analysis highlighting dominant H⋯N, H⋯Cl, H⋯H, and C⋯H contacts.

Conclusions:

  • The determined crystal structure provides a detailed three-dimensional molecular model of luliconazole.
  • The observed conformation and intermolecular interactions offer insights into the solid-state behavior of luliconazole.
  • This structural information can aid in understanding luliconazole's physical properties and inform future drug design and formulation strategies.