(E)-Methyl N'-[(1H-indol-3-yl)methyl-idene]hydrazinecarboxyl-ate 0.25-hydrate

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the precise arrangement of molecules in a crystal is fundamental to predicting material properties.
• The study of intermolecular forces, such as hydrogen bonds and C-H···π interactions, is crucial for crystal engineering.
• The specific compound C(11)H(11)N(3)O(2)·0.25H(2)O was investigated for its unique structural characteristics.

Purpose of the Study:

• To elucidate the crystal structure of C(11)H(11)N(3)O(2)·0.25H(2)O.
• To analyze the conformation of independent organic molecules within the asymmetric unit.
• To identify and characterize the intermolecular interactions stabilizing the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Analysis of bond lengths, bond angles, and torsion angles provided conformational details.
• Hydrogen bond analysis and non-covalent interaction identification were performed.

Main Results:

• The asymmetric unit contains two distinct organic molecules and a water molecule situated on a twofold rotation axis.
• The two organic molecules exhibit slightly different side-chain orientations, with trans configurations around the C=N bond.
• The crystal structure is stabilized by a network of N-H⋯O, O-H⋯N, and O-H⋯O hydrogen bonds, along with four intermolecular C-H⋯π interactions.

Conclusions:

• The crystal structure of C(11)H(11)N(3)O(2)·0.25H(2)O has been successfully determined.
• The observed molecular conformations and intermolecular interactions dictate the compound's packing in the solid state.
• This structural information provides a basis for further investigations into the compound's physical and chemical properties.