2-Amino-4-chloro-benzoic acid.
Acta Crystallographica. Section E, Structure Reports Online
|April 28, 2011
Summary
This study details the crystal structure of a novel compound, C(7)H(6)ClNO(2). Molecular analysis reveals near-planar geometry, intramolecular hydrogen bonding forming an S(6) ring, and intermolecular hydrogen bonds creating dimers stacked in the crystal lattice.
Area of Science:
- Crystallography
- Molecular structure analysis
- Chemical bonding
Background:
- Understanding the three-dimensional arrangement of atoms in molecules is crucial for predicting chemical properties and reactivity.
- Intramolecular and intermolecular forces significantly influence crystal packing and material characteristics.
Purpose of the Study:
- To elucidate the crystal structure of the compound C(7)H(6)ClNO(2).
- To investigate the presence and nature of hydrogen bonding interactions within the crystal.
- To describe the overall molecular and crystal packing arrangement.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the atomic coordinates and unit cell parameters.
- Analysis of bond lengths, bond angles, and intermolecular contacts was performed.
- Geometric parameters were analyzed to identify hydrogen bonding motifs and assess planarity.
Main Results:
- The compound C(7)H(6)ClNO(2) exhibits a nearly planar molecular conformation, with a root-mean-square deviation of 0.040 Å.
- An intramolecular hydrogen bond between N-H and O atoms was identified, forming a stable S(6) ring.
- Centrosymmetric dimers were observed in the crystal lattice, facilitated by intermolecular O-H⋯O hydrogen bonds, with these dimers arranged along the [010] direction.
Conclusions:
- The crystal structure of C(7)H(6)ClNO(2) is characterized by near planarity and specific hydrogen bonding patterns.
- Intramolecular hydrogen bonding contributes to the molecule's defined conformation.
- Intermolecular interactions dictate the formation of dimers and their arrangement within the crystal, providing insights into solid-state behavior.
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