Table 2.
Crystallographic data for compound 5a
| Crystal data and structure refinement | |
|---|---|
| Empirical formula | C17H10ClN3O2S |
| Formula weight | 339.79 |
| Temperature | 100(2) K |
| Wavelength | 0.71073 Å |
| Crystal system, space group | Monoclinic, Cc |
| Unit cell dimensions | a = 11.7588 (8) Å α = 90˚ |
| b = 19.4837 (14) Å β = 90˚ | |
| c = 7.0758 (5) Å γ = 90˚ | |
| Volume | 1468.89 (18) Å3 |
| Z, calculated density | 4, 1.536 Mg/m3 |
| Absorption coefficient | 0.409 mm−1 |
| F (000) | 696 |
| Crystal size | 0.20 × 0.10 × 0.10 mm |
| Theta range for data collection | 2.18–27.07˚ |
| Limiting indices | −15 ⇐ h ⇐ 15, −24 ⇐ k ⇐ 24, −9 ⇐ l ⇐ 9 |
| Reflection collected/unique | 61,281/3,225 [R (int) = 0.0320] |
| Completeness to theta = 27.07 | 99.9 % |
| Absorption correction | Semi-empirical from equivalents |
| Max. and min transmission | 0.9602 and 0.9226 |
| Refinement method | Full-matrix least-squares on F 2 |
| Data/restraints/parameters | 3,225/3/208 |
| Goodness-of-fit on F 2 | 1.036 |
| Final R indices [I > 2sigma (I)] | R 1 = 0.0195, wR 2 = 0.0520 |
| R indices (all data) | R 1 = 0.0197, wR2 = 0.0524 |
| Absolute structure parameter | −0.02 (3) |
| Largest diff. peak and hole | 0.202 and −0.265 e.Å3 |