Skip to main content
. 2023 Jan 31;8(Pt 1):x230042. doi: 10.1107/S2414314623000421

Table 1. Experimental details.

Crystal data
Chemical formula C10H16Br2O2S
M r 360.11
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 193
a, b, c (Å) 5.9685 (4), 8.9642 (6), 12.4927 (9)
α, β, γ (°) 94.804 (6), 102.448 (5), 99.356 (5)
V3) 639.09 (8)
Z 2
Radiation type Mo Kα
μ (mm−1) 6.49
Crystal size (mm) 0.67 × 0.39 × 0.08
 
Data collection
Diffractometer Stoe IPDS 2T
Absorption correction Integration (X-RED; Stoe et al., 2019)
T min, T max 0.088, 0.553
No. of measured, independent and observed [I > 2σ(I)] reflections 8129, 3038, 2686
R int 0.023
(sin θ/λ)max−1) 0.663
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.036, 0.089, 1.14
No. of reflections 3038
No. of parameters 140
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.28, −0.89

Computer programs: X-AREA WinXpose, Recipe and Integrate (Stoe & Cie, 2019), SHELXT2014 (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ) and PLATON (Spek, 2020).