Table 1 Experimental details
Crystal data | |
|---|---|
Chemical formula | C29H31BrN2O2S |
Mr | 551.53 |
Crystal system | Triclinic |
Space group | P -1 |
Temperature (K) | 173 |
a, b, c (Å) | 8.9718 (4), 12.3073 (7), 12.9424 (7) |
α, β, γ (°) | 79.777 (5), 77.715 (4), 73.213 (5) |
V (Å3) | 1326.52 (13) |
Z | 2 |
Radiation type | Cu Kα |
µ (mm−1) | 3.07 |
Crystal size (mm) | 0.46 × 0.38 × 0.28 |
Data collection | |
Diffractometer | Rigaku Oxford Diffraction Eos Gemini |
Absorption correction | Multi-scan CrysAlis PRO 1.171.38.46 [26] Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm |
Tmin, Tmax | 0.808, 1.000 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 8811, 5010, 4676 |
Rint | 0.022 |
(sin θ/λ)max (Å−1) | 0.614 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.035, 0.093, 1.07 |
No. of reflections | 5010 |
No. of parameters | 318 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.61, − 0.53 |