(E)-1-(2,4-Dinitro-phen-yl)-2-[1-(3-meth-oxy-phen-yl)ethyl-idene]hydrazine

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding molecular conformation and crystal packing is crucial for predicting material properties.
• The title compound, C(15)H(14)N(4)O(5), presents an interesting case for structural analysis due to its functional groups.

Purpose of the Study:

• To elucidate the crystal structure of C(15)H(14)N(4)O(5).
• To analyze the conformations of independent molecules within the asymmetric unit.
• To investigate intermolecular interactions and crystal packing in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided conformational insights.
• Identification of hydrogen bonds and π-π stacking interactions characterized the crystal packing.

Main Results:

• Two crystallographically independent molecules of C(15)H(14)N(4)O(5) were identified, exhibiting different methoxy group conformations.
• Both molecules displayed slight twisting between benzene rings (dihedral angles of 8.37(18)° and 7.31(18)°).
• Intramolecular hydrogen bonds formed S(6) ring motifs, while weak C-H⋯O interactions and π-π stacking (3.651(2) and 3.721(2) Å centroid-centroid distances) governed crystal packing.
• The crystal was identified as a non-merohedral twin with a 20.1(3)% minor component.

Conclusions:

• The study provides a detailed structural characterization of C(15)H(14)N(4)O(5) at the molecular and crystal level.
• The observed conformational differences and intermolecular interactions offer insights into the compound's solid-state behavior.
• The presence of a non-merohedral twin highlights the complexity in crystallographic analysis.