5-tert-Butyl 3-ethyl 1-isopropyl-4,5,6,7-tetra-hydro-1H-pyrazolo-[4,3-c]pyridine-3,5-dicarboxyl-ate

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure Analysis

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• The study of intermolecular forces, such as hydrogen bonding, provides insights into crystal packing and solid-state behavior.

Purpose of the Study:

• To elucidate the precise molecular geometry of the title compound, C(17)H(27)N(3)O(4).
• To investigate the conformational preferences of the six-membered ring within the molecule.
• To characterize the intermolecular interactions present in the crystalline state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Analysis of atomic coordinates and bond lengths/angles to define the six-membered ring conformation.
• Identification and analysis of weak C-H⋯O interactions in the crystal lattice.

Main Results:

• The six-membered ring of C(17)H(27)N(3)O(4) was found to adopt a distinct half-chair conformation.
• Specific atomic displacements (N: -0.391(2) Å, C: 0.358(2) Å) from the ring plane were quantified.
• Weak intermolecular C-H⋯O interactions were identified as the primary mode of crystal packing.

Conclusions:

• The determined half-chair conformation provides critical structural data for this organic compound.
• The identified weak C-H⋯O interactions influence the solid-state architecture and stability.
• This structural characterization contributes to the broader understanding of organic molecule conformations and crystal engineering.