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. Author manuscript; available in PMC: 2019 May 30.
Published in final edited form as: J Am Chem Soc. 2018 Oct 2;140(40):12808–12818. doi: 10.1021/jacs.8b05777

Figure 3.

Figure 3.

(Left) X-ray structure of 1p shows that pyran formation enforces a nearly coplanar arrangement of the dithiolene and pterin systems, with the angle between the dithiolene chelate and the pterin rings 40° out of planarity being τ = 9°. (Right) The DFT optimized structure of 2 shows the pterin rotated τ ≈ with the dithiolene due to a steric repulsion between the t-butyl group and the pterin.