Marbofloxacin.

Area of Science:

• Medicinal Chemistry
• Organic Chemistry
• Crystallography

Background:

• The development of novel heterocyclic compounds is crucial for drug discovery.
• Pyrido[1,2,3-ij][1,2,4]benzoxadiazine derivatives represent a class of compounds with potential biological activities.

Purpose of the Study:

• To elucidate the detailed molecular and crystal structure of 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-piperazin-1-yl)-7-oxo-7H-pyrido[1,2,3-ij][1,2,4]benzoxadiazine-6-carboxylic acid.
• To investigate the conformational preferences of the rings and the nature of intermolecular interactions in the solid state.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the three-dimensional structure.
• Analysis of bond lengths, bond angles, dihedral angles, and hydrogen bonding patterns.

Main Results:

• The study determined the precise arrangement of atoms in the title compound, C(17)H(19)FN(4)O(4).
• The quinoline ring system, along with carbonyl and carboxyl groups, exhibited coplanarity.
• The piperazine ring adopted a chair conformation, while the oxadiazinane ring displayed an envelope conformation.
• An intramolecular hydrogen bond (O-H⋯O) formed an S(6) ring motif.
• Intermolecular C-H⋯F hydrogen bonds were observed, leading to layered structures parallel to the ab plane.

Conclusions:

• The detailed structural analysis provides a foundation for understanding the structure-activity relationships of this class of compounds.
• The identified hydrogen bonding networks offer insights into crystal packing and material properties.
• This structural data is valuable for further medicinal chemistry efforts and the design of related molecules.