N-Isopropyl-3-methyl-2-nitro-benzamide

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the intermolecular and intramolecular interactions of organic compounds is crucial for predicting their physical and chemical properties.
• Crystal structure analysis provides detailed insights into molecular arrangement and bonding.

Purpose of the Study:

• To determine and analyze the crystal structure of the title compound, C(11)H(14)N(2)O(3).
• To investigate the nature of intermolecular and intramolecular interactions present in the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to obtain the crystal structure data.
• Analysis of bond lengths, bond angles, and intermolecular/intramolecular interactions was performed.

Main Results:

• The crystal structure of C(11)H(14)N(2)O(3) was successfully determined, with bond lengths and angles falling within expected ranges.
• Weak intermolecular N-H⋯O interactions were identified, leading to the formation of molecular chains along the a-axis.
• A non-classical intramolecular C-H⋯O interaction was observed between a nitro group oxygen and a methyl group hydrogen, forming a six-membered ring with a twisted conformation.

Conclusions:

• The crystal packing of C(11)H(14)N(2)O(3) is primarily governed by intermolecular N-H⋯O interactions.
• The presence of a unique intramolecular C-H⋯O interaction influences the molecule's conformation, forming a twisted six-membered ring.
• This study contributes to the understanding of hydrogen bonding and conformational preferences in organic crystalline materials.