Abstract
The title molecule, C19H19FN4S, displays C s molecular symmetry, in which the crystallographic mirror plane bisects the adamantan-1-yl unit while the 3-fluorophenyl triazole ring is located on the mirror plane. The F atom of the 3-fluorophenyl ring is positionally disordered [occupancy ratio 0.9:0.1]. In the crystal, π–π interactions between the triazole and phenyl rings occur [centroid–centroid distance = 3.5849 (7) Å] and weak C—H⋯F interactions form a ribbon propagating in [010].
Highlights
The title molecule, C19H19FN4S, displays Cs molecular symmetry, in which the crystallographic mirror plane bisects the adamantan-1-yl unit while the 3-fluorophenyl triazole ring is located on the mirror plane
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)
Summary
Akhtara and Helen Stoeckli-Evansb a Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan, and bInstitute of Physics, University of Neuchâtel, rue Emile-Argand 11, CH-2009. Key indicators: single-crystal X-ray study; T = 173 K; mean (C–C) = 0.003 Å; disorder in main residue; R factor = 0.030; wR factor = 0.074; data-to-parameter ratio = 11.1. The title molecule, C19H19FN4S, displays Cs molecular symmetry, in which the crystallographic mirror plane bisects the adamantan-1-yl unit while the 3-fluorophenyl triazole ring is located on the mirror plane. The F atom of the 3fluorophenyl ring is positionally disordered [occupancy ratio. In the crystal, – interactions between the triazole and phenyl rings occur [centroid–centroid distance =. HSE thanks the staff of the X-ray Application Lab of the CSEM, Neuchâtel, for access to the X-ray diffraction equipment
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