Nitro-furan-toin methanol monosolvate

Area of Science:

• Crystallography
• Medicinal Chemistry
• Organic Chemistry

Background:

• Nitro-furan-toin is an antibiotic with a known chemical structure.
• Understanding the solid-state structure of pharmaceuticals is crucial for drug development and formulation.
• Solvation and crystal packing influence physicochemical properties like solubility and stability.

Purpose of the Study:

• To elucidate the crystal structure of nitro-furan-toin as a methanol monosolvate.
• To investigate the intermolecular interactions, including hydrogen bonding and other weak forces, governing crystal packing.
• To characterize the conformational properties of the nitro-furan-toin molecule in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of hydrogen bonding networks and non-covalent interactions was performed.
• Calculation of root-mean-square (r.m.s.) deviation was used to assess molecular planarity.

Main Results:

• Nitro-furan-toin crystallizes as a methanol monosolvate (C(8)H(6)N(4)O(5)·CH(4)O).
• The nitro-furan-toin molecule exhibits a nearly planar conformation with an r.m.s. deviation of 0.0344 Å.
• Co-operative N-H⋯O-H⋯O heterosynthons and C-H⋯O interactions were identified, forming a herringbone crystal packing.

Conclusions:

• The crystal structure of nitro-furan-toin methanol monosolvate has been determined.
• Intermolecular hydrogen bonding and weak C-H⋯O interactions play a significant role in stabilizing the crystal lattice.
• The observed crystal packing and molecular conformation provide insights into the solid-state behavior of this antibiotic.