Table 4. Summary of interaction energies (kJ mol−1) calculated for (I).
| Contact | R (Å) | E ele | E pol | E dis | E rep | E tot |
|---|---|---|---|---|---|---|
| O1—H1O⋯O1i | ||||||
| H3A⋯O1i | 8.80 | −52.3 | −12.0 | −18.8 | 72.7 | −35.7 |
| H1O⋯C1i | ||||||
| C10—H10⋯O3ii | 8.28 | −3.7 | −1.4 | −9.2 | 4.9 | −9.8 |
| C11—H11⋯O2iii | 9.51 | −5.8 | −1.7 | −5.7 | 5.0 | −9.6 |
| O3⋯H2A iv | ||||||
| (C6–C11)⋯(C6–C11)iv | 4.25 | −9.4 | −1.8 | −47.1 | 28.9 | −34.4 |
| H3C⋯C5v | ||||||
| H2C⋯C7v | ||||||
| H2C⋯C8v | 5.78 | −2.1 | −0.7 | −28.6 | 18.2 | −16.4 |
| C2—H2C⋯(C6–C11)v |
Symmetry codes: (i)
+ x − y,
− x,
− z; (ii)
− x + y, 4/3 − x,
+ z; (iii) 4/3 − y,
+ x − y,
+ z; (iv) 1 − x, 1 − y, 1 − z; (v)
+ x − y, −
+ x,
− z.