. Author manuscript; available in PMC: 2014 Feb 1.

Published in final edited form as: J Org Chem. 2013 Jan 10;78(3):1014–1025. doi: 10.1021/jo302423p

Table 3.

Selected structural parameters (Å, °) for experimental (tail x) and calculated (tail c) molecules.

Parameter/ Molecule	P_A/P_B	P_A/P_C	N^*	C(11)-N(3)- C(18)	C(18)-N(3)- C(24)	C(24)-N(2)- C(11)
1c	60.55	82.94	0.032	119.94	121.43	118.48
1x	60.60(5)	82.95(5)	0.032(2)	119.9(2)	121.4(2)	118.5(2)
2c	69.55	67.86	0.003	120.33	119.04	120.63
2x	63.09(4)	72.87(4)	0.118(2)	119.7(1)	119.4(1)	118.8(1)
3c	68.98	66.93	0.006	120.67	118.34	120.99
4c	70.18	68.84	0.003	120.24	119.29	120.47
5c	69.07	67.76	0.003	120.57	118.60	120.83
6c	70.54	68.89	0.003	120.11	119.48	120.41
6x	67.75(5)	81.85(5)	0.119(2)	119.6(2)	121.7(2)	116.7(2)
7c	70.41	68.91	0.003	120.14	119.47	120.39

Deviation of the central nitrogen atom from its bonded neighboring carbon atoms.