10-(Prop-2-yn-yl)-10H-phenothia-zine

Area of Science:

• Chemical Crystallography
• Molecular Structure Analysis
• Organic Chemistry

Background:

• Phenothiazine derivatives are known for diverse biological activities.
• Understanding the precise three-dimensional structure of novel compounds is crucial for structure-activity relationship studies.
• The propynyl group introduces unique electronic and steric properties.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(15)H(11)NS.
• To quantify the non-planarity of the phenothiazine core using the butterfly angle.
• To determine the spatial orientation of the propynyl substituent relative to the phenothiazine system.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed.
• The crystal structure was solved and refined.
• Geometric parameters, including bond lengths, bond angles, and dihedral angles, were calculated.

Main Results:

• The molecular structure of C(15)H(11)NS was determined.
• A significant butterfly angle of 33.5(8)° was observed for the phenothiazine unit, indicating a non-planar conformation.
• Dihedral angles of 85(4)° and 63(4)° were measured between the benzene rings and the propynyl group.

Conclusions:

• The crystal structure reveals a distinctly non-planar phenothiazine core in the title compound.
• The orientation of the propynyl group is defined by specific dihedral angles, influencing molecular conformation.
• These structural insights contribute to the understanding of phenothiazine derivatives and their potential applications.