. Author manuscript; available in PMC: 2010 Mar 31.

Published in final edited form as: J Org Chem. 2009 Sep 4;74(17):6462–6468. doi: 10.1021/jo901298n

TABLE 1.

Diagnostic Crystallographic Distances and Angles for Rotaxanes 2a–e and 5

Distance or Angle ^a	2a	2b	2c	2d	2e	5
Amide NH•••O (Å)	2.02/2.01	2.13/2.03	2.39/2.39	2.22/2.18	1.95/2.07	2.16/2.18
	2.01/2.01	2.12/2.12	2.14/2.29	2.25/2.04	2.13/2.17	2.15/2.17
Amide N•••H•••O (°)	157.8/156.8	156.3/152.6	146.5/158.2	156.3/153.9	169.4/179.4	163.9/164.0
	156.8/157.8	151.6/151.7	158.7/160.5	156.1/150.1	163.2/146.4	164.0/163.9
Centr.-to-Centr.^b (Å)	6.61	6.63	6.78	6.66	7.16	7.18
N_c-H_a and N_d-H_b (Å)	2.41/2.41^c	2.41/2.38	2.36/2.53	2.39/2.48	-	-
N_c-O_a and N_d-O_b (Å)	3.15/3.15	3.24/3.32	3.50/3.21	3.35/3.28	-	-
N_a-N_b (Å)	13.29	13.15	13.09	13.16	13.25	-

Atom labels are in Figure 3.

Centroid-to-centroid distance between the two parallel 1,4-phenylene sidewalls in the macrocycle

N_c-H_a and N_d-H_d distances because of chair conformation.