1-(2,3-Dimeth-oxy-benzyl-idene)-2-(2,4-dinitro-phen-yl)hydrazine

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure Analysis

Background:

• Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Detailed structural analysis provides fundamental insights into intermolecular forces and crystal packing.

Purpose of the Study:

• To elucidate the detailed molecular conformation and crystal structure of the compound C(15)H(14)N(4)O(6).
• To quantify the dihedral angles between aromatic rings and the orientation of substituent groups (nitro and methoxy).
• To identify and describe intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Geometric parameters, including dihedral angles and bond orientations, were precisely measured.
• Analysis of intermolecular interactions, such as hydrogen bonds and van der Waals forces, was performed.

Main Results:

• The dihedral angle between the aromatic rings in C(15)H(14)N(4)O(6) was determined to be 3.7(4)°.
• Nitro groups exhibited dihedral angles of 6.0(4)° and 5.2(4)° with the parent ring, and 6.0(6)° relative to each other.
• Methoxy groups showed inclinations of 54.0(2)° and 2.5(3)° with respect to the attached benzene ring.
• Weak C-H⋯O interactions were observed linking molecules in the crystal.
• An intramolecular N-H⋯O hydrogen bond was identified, stabilizing the molecular conformation.

Conclusions:

• The study provides a comprehensive structural characterization of C(15)H(14)N(4)O(6) at the molecular and crystalline level.
• The observed dihedral angles and substituent orientations offer insights into the electronic and steric factors governing the molecule's conformation.
• The identified intermolecular and intramolecular interactions highlight the forces responsible for crystal packing and molecular stability.