Table 3.
Data derived from Hirshfeld surface analysis for the compounds 1–3. The numbers refer to the contribution (in percentage) to the Hirshfeld surface area of the various intermolecular contacts. Contacts with percentage lower than unity are not included.
|
Contacts |
P1 of 1 |
P16 of 1 |
P31 of 1 |
2 |
3 |
|
S X |
H |
O |
C |
N |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
H…H |
75.9 |
73.1 |
78.0 |
53.7 |
75.1 |
|
P1 |
87.60 |
11.70 |
– |
– |
|
H…O/O…H |
23.4 |
26.4 |
21.4 |
24.8 |
24.1 |
|
P16 |
86.30 |
13.20 |
– |
– |
|
H…C/C…H |
– |
– |
– |
13.4 |
– |
|
P31 |
88.70 |
10.70 |
– |
– |
|
H…N/N…H |
– |
– |
– |
7.6 |
– |
|
2 |
76.60 |
12.40 |
6.70 |
3.80 |
|
|
|
|
|
|
|
|
3 |
87.15 |
12.05 |
– |
– |
|
Atoms |
|
H |
O |
|
|
H |
O |
|
|
H |
O |
|
P1 of 1 |
R XX/R XY |
|
|
P16 of 1 |
R XX/R XY |
|
|
P31 of 1 |
R XX/R XY |
|
|
|
H |
|
76.74 |
20.50 |
H |
|
74.48 |
22.78 |
H |
|
78.68 |
18.98 |
|
O |
|
20.50 |
– |
O |
|
22.78 |
– |
O |
|
18.98 |
|
|
P1 of 1 |
E XX/E XY |
|
|
P16 of 1 |
E XX/E XY |
|
|
P31 of 1 |
E XX/E XY |
|
|
|
H |
|
0.99 |
1.14 |
H |
|
0.98 |
1.16 |
H |
|
0.99 |
1.13 |
|
O |
|
1.14 |
– |
O |
|
1.16 |
– |
O |
|
1.13 |
– |
|
2 |
R XX/R XY |
H |
O |
C |
N |
|
|
3 |
R XX/R XY |
|
|
|
H |
|
58.67 |
19.00 |
10.26 |
5.82 |
|
|
H |
|
75.95 |
21.00 |
|
O |
|
19.00 |
– |
– |
– |
|
|
O |
|
21.00 |
– |
|
C |
|
10.26 |
– |
– |
– |
|
|
|
|
|
|
|
N |
|
5.82 |
– |
– |
– |
|
|
|
|
|
|
|
2 |
E XX/E XY |
|
|
|
|
|
|
3 |
E XX/E XY |
|
|
|
H |
|
0.91 |
1.31 |
1.31 |
1.31 |
|
|
H |
|
0.99 |
1.15 |
|
O |
|
1.31 |
– |
– |
– |
|
|
O |
|
1.15 |
– |
|
C |
|
1.31 |
– |
– |
– |
|
|
|
|
|
|
|
N |
|
1.31 |
– |
– |
– |