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Updated: Jun 1, 2026
05:07
Microwave-Assisted Preparation of 1-Aryl-1H-pyrazole-5-amines
Published on: June 23, 2019
1H-Pyrazolo[4,3-g]benzothia-zol-7-amine
Summary
The crystal structure of C(8)H(6)N(4)S reveals an almost planar molecule. This structure forms a 3D supramolecular network through hydrogen bonds and aromatic stacking interactions.
Area of Science:
- Crystallography
- Materials Science
- Organic Chemistry
Background:
- Understanding molecular arrangements in crystals is key to predicting material properties.
- Supramolecular chemistry explores self-assembly driven by non-covalent interactions.
- Planarity and intermolecular forces significantly influence crystal packing.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(8)H(6)N(4)S.
- To investigate the intermolecular interactions responsible for the compound's solid-state arrangement.
- To analyze the degree of planarity of the molecule in the crystalline state.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, angles, and deviations from the mean plane characterized molecular geometry.
- Intermolecular interactions, including hydrogen bonding and π-π stacking, were identified and quantified.
Main Results:
- The molecule C(8)H(6)N(4)S exhibits near planarity, with the sulfur atom showing minimal deviation (0.020(1) Å) from the molecular plane.
- A three-dimensional supramolecular architecture is formed in the crystal lattice.
- The crystal packing is stabilized by N-H⋯N hydrogen bonds and weak aromatic π-π stacking interactions along the a-axis (centroid-centroid separation of 3.582(2) Å).
Conclusions:
- The title compound self-assembles into a stable 3D supramolecular structure.
- Hydrogen bonding and aromatic stacking are crucial for the observed crystal packing.
- The near-planar geometry of the molecule facilitates efficient crystal packing and intermolecular interactions.
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