Intermolecular interaction energies (in kcal mol−1) obtained by the PIXEL method for various molecular pairs observed in the crystals of 1 and 2. Cg1 is the centroid of the pyrimidine ringa.
| Dimer | CD | Symmetry | Important interactions | Geometry H⋯A (Å)/∠D–H⋯A (°) | E Coul | E pol | E disp | E rep | E tot |
|---|---|---|---|---|---|---|---|---|---|
| Compound1 | |||||||||
| D1 | 8.353 | −x + 1, −y, −z + 1 | N1–H1⋯O6 | 1.75/179 | −29.3 | −13.9 | −7.1 | 29.4 | −20.9 |
| D2 | 4.991 | x, y − 1, z | C7–H71⋯Cg1 | 2.90/156 | −2.8 | −2.4 | −13.0 | 10.6 | −7.6 |
| S2⋯C9 | 3.520 (4) | ||||||||
| D3 | 9.058 | −x + 2, −y + 1, −z + 1 | C11⋯C12 | 3.487 (3) | −3.0 | −0.9 | −5.3 | 3.2 | −6.0 |
| D4 | 10.092 | −x + 2, −y, −z + 1 | C12–H12⋯N2 | 2.63/129 | −3.8 | −1.4 | −3.0 | 2.7 | −5.4 |
| D5 | 7.068 | −x + 1, −y + 1, −z + 1 | S1⋯O6 C6 | 3.683 (4) | −2.7 | −1.5 | −5.5 | 4.9 | −4.9 |
| D6 | 6.827 | −x + 3/2, y − 1/2, −z + 1/2 | S2⋯S2 | 3.497 (4) | −2.2 | −2.0 | −9.0 | 8.5 | −4.6 |
| D7 | 9.017 | −x + 1/2, y + 1/2, −z + 1/2 | C7–H72⋯N2 | 2.57/132 | −3.2 | −0.9 | −2.5 | 2.3 | −4.3 |
| Compound2 | |||||||||
| D1 | 8.266 | −x + 1, −y + 1, −z + 2 | N1–H1⋯O6 | 1.72/177 | −29.2 | −13.9 | −6.8 | 32.8 | −17.2 |
| D2 | 10.071 | −x + 2, −y + 1, −z + 1 | C12A–H121⋯N2 | 2.67/121 | −4.2 | −1.6 | −4.6 | 3.9 | −6.4 |
| D3 | 9.535 | x − 1, y − 1, z | C8–H83⋯O6 | 2.67/131 | −1.5 | −0.5 | −1.9 | 0.9 | −3.1 |
| D4 | 11.853 | x − 2, y − 1, z | C8–H81⋯N2 | 2.45/161 | −2.9 | −0.8 | −1.3 | 2.0 | −3.0 |
a
Neutron values are given for all D–H⋯A interactions. CD: centroid-to-centroid distance of the molecular pair.