Table 4.

Comparison of calculated (in vacuo) vs experimental (in CDCl₃) ¹³C NMR chemical shifts of stereoisomers 2a,b,e and f.

		2a		2b		2e		2f
carbon	δexp	δcalcd	|Δδ|a, ppm	δcalcd	|Δδ|a, ppm	δcalcd	|Δδ|a, ppm	δcalcd	|Δδ|a, ppm
10	9.7	10.8	1.1	9.6	0.1	9.6	0.1	10.8	1.1
9	24.9	25.7	0.7	25.6	0.7	26.0	1.1	25.1	0.2
8	60.9	58.5	2.3	61.0	0.1	59.1	1.7	62.1	1.3
7	62.1	59.5	2.6	60.6	1.5	60.5	1.6	61.1	1.0
6	38.3	36.1	2.2	37.9	0.3	38.8	0.5	36.4	1.8
5	39.2	36.7	2.5	40.3	1.1	40.6	1.5	39.3	0.1
13	31.2	30.7	0.5	32.2	1.0	29.1	2.1	32.6	1.5
14	7.7	7.9	0.1	6.9	0.9	7.4	0.3	6.8	0.9
15	25.8	28.2	2.3	27.1	1.3	27.1	1.3	26.1	0.3
16	11.4	10.0	1.4	11.4	0.0	10.1	1.3	8.9	2.5
MAEb			1.6		0.7		1.2		1.1
DP4c			1.5		78.9		3.9		15.7

^a|Δδ| = |δ_exp − δ_calcd|, absolute differences for experimental versus calculated ¹³C NMR chemical shifts. ^bMAE = Σ[|δ_exp − δ_calcd|]/n. ^cDP4 probabilities were obtained considering all the calculated chemical shifts , as proposed by Smith and Goodman [28].