Table 7. Comparison of torsion angles in the crystal structures of 1–3 and from theoretical DFT calculations.

Compound	Torsion angle	Crystal structure determination	DFT calculation
1	C8—C7—N—C6	–94.4 (1)	–107.8
2	C8—C7—N—C6	−14.03 (14)	0.0
	C9—C7—N—C6	–134.31 (11)	–120.8
	C10—C7—N—C6	107.27 (11)	120.8
3	C8—C7—N1—C6	–119.2 (4); −112.8 (3)*	–43.3
	C14—C7—N1—C6	115.5 (4); 122.4 (3)*	–167.3

*Values for the comparable bond in the second mol­ecule.