Table 2.
Crystallographic and refinement details for I, II, III, IV and V.
| I | II | III | IV | V | |
|---|---|---|---|---|---|
| Chemical formula | C28H19Cl2NO3S | C28H19Cl2NO3S | C28H19BrClNO3S | C28H19ClFNO3S | C28H19BrFNO3S |
| Mr | 520.40 | 520.40 | 564.86 | 503.95 | 548.41 |
| Crystal system, space group | Triclinic, P-1 | Monoclinic, P21/n | Triclinic, P-1 | Triclinic, P-1 | Monoclinic, P21/c |
| Temperature (K) | 120 | 120 | 120 | 120 | 120 |
| a, b, c (Å) | 8.0771 (2), 16.4324 (5), 19.2435 (6) | 9.8048 (4), 14.2198 (6), 17.2824 (7) | 8.0141 (3), 16.6545 (7), 19.3781 (8) | 7.9709 (11), 21.980 (3), 24.471 (3) | 29.026 (5), 16.304 (3), 15.322 (2) |
| α, β, γ (°) | 109.114 (2), 94.537 (1), 97.435 (1) | 90, 95.552 (1), 90 |
108.605 (1), 95.549 (1), 97.078 (1) | 63.784 (2), 81.456 (2), 82.227 (2) | 90, 95.775 (3), 90 |
| V (Å3) | 2372.81 (12) | 2398.25 (17) | 2407.00 (17) | 3791.9 (9) | 7214 (2) |
| Z | 4 | 4 | 4 | 6 | 12 |
| μ (mm−1) | 0.39 | 0.39 | 1.94 | 0.27 | 1.84 |
| Crystal size (mm) | 0.17 × 0.17 × 0.09 | 0.37 × 0.30 × 0.27 | 0.19 × 0.18 × 0.14 | 0.19 × 0.14 × 0.08 | 0.17 × 0.17 × 0.16 |
| Tmin, Tmax | 0.675, 0.745 | 0.683, 0.712 | 0.594, 0.641 | 0.951, 0.978 | 0.940, 0.984 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 35818, 9758, 6875 | 36054, 5954, 5242 | 54875, 11976, 9107 | 68765, 16965, 12459 | 194960, 18117, 13854 |
| Rint | 0.045 | 0.019 | 0.037 | 0.046 | 0.064 |
| (sin θ/λ)max (Å−1) | 0.627 | 0.668 | 0.668 | 0.644 | 0.670 |
| R[F2 > 2σ(F2)], wR(F2), S | 0.038, 0.089, 1.00 | 0.031, 0.085, 1.04 | 0.043, 0.101, 1.04 | 0.040, 0.096, 1.03 | 0.043, 0.100, 1.04 |
| No. of reflections | 9758 | 5954 | 11976 | 16965 | 18117 |
| No. of parameters | 631 | 316 | 661 | 946 | 946 |
| Δρmax, Δρmin (e Å−3) | 0.36, −0.42 | 0.39, −0.38 | 1.13, −2.61 | 0.33, −0.36 | 1.90, −0.84 |