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Acta Crystallographica. Section E, Structure Reports Online
|January 5, 2011
Summary
This study reveals the title compound, C(17)H(17)Cl(2)NO(2), forms an intramolecular hydrogen bond. Unlike prior research, it lacks intermolecular hydrogen bonding, with specific dihedral and planarity angles detailed.
Area of Science:
- Organic Chemistry
- Crystallography
- Molecular Structure
Background:
- Previous studies suggested intermolecular hydrogen bonding in the title compound.
- Understanding molecular interactions is crucial for predicting chemical behavior and properties.
Purpose of the Study:
- To elucidate the precise hydrogen bonding characteristics of the title compound, C(17)H(17)Cl(2)NO(2).
- To determine the dihedral angle between the benzene rings and assess the planarity of the ester group.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the molecular structure.
- Analysis of atomic coordinates and bond lengths/angles provided insights into hydrogen bonding and geometry.
Main Results:
- The NH group forms an intramolecular hydrogen bond with the carbonyl O atom.
- No intermolecular hydrogen bonding was observed, contradicting previous findings.
- The dihedral angle between the two benzene rings was measured at 58.57(5)°, and the ester group showed near-planarity.
Conclusions:
- The title compound exhibits a distinct hydrogen bonding pattern, primarily intramolecular.
- The determined molecular geometry provides a precise structural reference for this dichloro-nitro-ester compound.
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