Table 1.
Crystal data and structure refinement for compounds 19f and 30a.
| Identification Code | 19f | 30a |
|---|---|---|
| CCDC No. | 2171050 | 2171051 |
| Empirical formula | C18H14ClNO2 | C16H11N3 |
| M (g/mol) | 311.75 | 245.28 |
| T (K) | 100(2) | 100(2) |
| Crystal system | Triclinic | Monoclinic |
| SG | P-1 | I2/a |
| a (Å) | 7.6352(6) | 19.6948(8) |
| b (Å) | 9.2984(7) | 8.6231(4) |
| c (Å) | 10.9972(8) | 28.1601(16) |
| α (°) | 75.948(2) | 90 |
| β (°) | 73.807(3) | 96.109(3) |
| γ (°) | 73.774(3) | 90 |
| V (Å3) | 708.31(9) | 4755.3(4) |
| Z | 2 | 16 |
| Dcalc (g/cm3) | 1.462 | 1.370 |
| μ (mm−1) | 0.276 | 0.661 |
| F(000) | 324.0 | 2048.0 |
| Crystal size (mm3) | 0.538 × 0.193 × 0.034 | 0.21 × 0.05 × 0.03 |
| Radiation | Mo Kα (λ = 0.71073) |
Cu Kα (λ = 1.54178) |
| Reflections collected | 19,022 | 23,858 |
| Independent reflections | 3423 Rint = 0.0613, Rsigma = 0.0440 |
4475 Rint = 0.1027, Rsigma = 0.1008 |
| Data/restraints/parameters | 3423/0/200 | 4475/264/502 |
| Goodness-of-fit on F2 (S) | 1.041 | 0.947 |
| Final R indexes (I ≥ 2σ (I)) * | R1 = 0.0501, wR2 = 0.1194 |
R1 = 0.0742, wR2 = 0.1939 |
| Final R indexes (all data) | R1 = 0.0809, wR2 = 0.1361 |
R1 = 0.1678, wR2 = 0.2666 |
| Largest diff. peak/hole (eÅ−3) | 0.84/−0.31 | 0.34/−0.31 |
* R1 = ∑||Fo| − |Fc||/∑|Fo|, wR2 = [∑w(Fo2 − Fc2)2/∑w(Fo2)2]1/2.