Table 1 Crystal data and structure refinement for 2
Chemical formula | C21H18BrNO3S |
Mr | 444.25 |
Crystal system, space group | Triclinic, P-1 |
Temperature (K) | 100 |
a, b, c (Å) | 8.8152 (8), 10.0958 (9), 12.6892 (10) |
α, β, γ (°) | 68.549 (5), 81.667 (5), 68.229 (5) |
V (Å3) | 976.04 (15) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 2.23 |
Crystal size (mm) | 0.20 × 0.15 × 0.07 |
Data collection | |
Diffractometer | Bruker Kappa APEXII Duo diffractometer |
Absorption correction | Numerical Blessing, 1995 |
Tmin, Tmax | 0.717, 0.854 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 25,229, 3426, 2904 |
Rint | 0.055 |
Refinement | |
R[F 2 > 2σ(F 2)], wR(F 2), S | 0.046, 0.141, 1.06 |
No. of reflections | 3426 |
No. of parameters | 255 |
No. of restraints | 0 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 1.3, −0.7 |