Table 4.
no. | 2
|
3
|
3a
|
3b
|
||||
---|---|---|---|---|---|---|---|---|
exptl | calcd | error | exptl | calcd | error | calcd | error | |
1 | 130.0 | 131.0 | 1.0 | 131.7 | 1.7 | |||
2 | 87.6 | 90.2 | 2.6 | 105.9 | 112.4 | 6.5 | 106.6 | 0.7 |
3 | 148.0 | 148.6 | 0.6 | 148.5 | 0.5 | |||
4 | 44.3 | 45.9 | 1.6 | 134.2 | 139.3 | 5.1 | 137.3 | 3.1 |
5 | 31.8 | 32.4 | 0.6 | 148.0 | 148.5 | 0.5 | 147.8 | −0.2 |
6 | 84.5 | 88.6 | 4.1 | 105.9 | 102.9 | −3.0 | 101.8 | −4.1 |
7 | 124.9 | 121.9 | −3.0 | 31.9 | 36.4 | 4.5 | 40.4 | 8.5 |
8 | 124.5 | 122.2 | −2.3 | 139.4 | 145.2 | 5.8 | 159.8 | 20.4 |
9 | 108.8 | 109.7 | 0.9 | |||||
10 | 160.5 | 161.8 | 1.3 | 153.1 | 155.3 | 2.2 | 155.2 | 2.1 |
11 | 102.6 | 100.5 | −2.1 | |||||
12 | 143.7 | 146.0 | 2.3 | 140.5 | 140.8 | 0.3 | 117.2 | −23.3 |
13 | 154.0 | 154.0 | 0 | |||||
14 | 153.5 | 152.5 | −1.0 | |||||
2-CH3 | 20.0 | 21.9 | 1.9 | |||||
3-OCH3/10-OCH3 | 55.2 | 53.0 | −2.2 | 56.0 | 53.7 | −2.3 | 53.8 | −2.2 |
5-OCH3/13-OCH3 | 52.2 | 51.0 | −1.2 | 56.0 | 56.2 | 0.2 | 54.3 | −1.7 |
15-OCH3 | 51.9 | 51.3 | −0.6 |