Table 2. Crystal Data and Refinement Statistics of Compound 6c.
| formula | C18H19BrN2O2S |
| formula weight | 407.32 |
| crystal system | orthorhombic |
| space group | Pbca (no. 61) |
| a, b, c (Å) | 11.1173(7), 9.6158(7), 34.457(2) |
| V (Å3) | 3683.5(4) |
| Z | 8 |
| D(calc) (g/cm3) | 1.469 |
| μ(Mo Kα) (/mm) | 2.358 |
| F(000) | 1664 |
| crystal size (mm) | 0.21 × 0.23 × 0.26 |
| Data Collection | |
| temperature (K) | 293 |
| radiation (Å) | Mo Kα 0.71073 |
| θ min–max (deg) | 2.2, 26.4 |
| dataset | –13: 13; −10: 12; −43: 43 |
| tot., uniq. data, R(int) | 370 38, 3761, 0.187 |
| observed data [I > 0.0σ(I)] | 2377 |
| Refinement | |
| Nref, Npar | 3761, 219 |
| R, wR2, S | 0.0747, 0.2225, 1.05 |
| max. and av. shift/error | 0.03, 0.00 |
| min. and max. resd. dens. (e/Å3) | –0.63, 0.83 |