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. 2021 Oct 29;77(Pt 11):1170–1174. doi: 10.1107/S2056989021010690

Table 3. Experimental details.

Crystal data
Chemical formula C24H27BrO5
M r 475.36
Crystal system, space group Triclinic, P\overline{1}
Temperature (K) 296
a, b, c (Å) 9.851 (3), 10.763 (3), 12.313 (3)
α, β, γ (°) 82.38 (1), 66.900 (9), 73.484 (10)
V3) 1150.9 (5)
Z 2
Radiation type Mo Kα
μ (mm−1) 1.82
Crystal size (mm) 0.30 × 0.25 × 0.20
 
Data collection
Diffractometer Bruker Kappa APEX3 CMOS
Absorption correction Multi-scan (SADABS; Bruker, 2016)
T min, T max 0.550, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 47600, 4052, 3694
R int 0.029
(sin θ/λ)max−1) 0.595
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.027, 0.072, 1.08
No. of reflections 4052
No. of parameters 276
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.32, −0.50

Computer programs: APEX3, SAINT-Plus and XPREP (Bruker, 2016), SHELXT2018 (Sheldrick, 2015a ), SHELXL2018 (Sheldrick, 2015b ), ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae et al., 2020) and publCIF (Westrip, 2010).