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. 2021 Aug 10;77(Pt 9):919–923. doi: 10.1107/S205698902100788X

Table 4. Experimental details.

  1 2
Crystal data
Chemical formula C23H25Br2NO2 C31H29BrN2O4
M r 507.26 573.47
Crystal system, space group Monoclinic, P21/n Monoclinic, P21/n
Temperature (K) 153 153
a, b, c (Å) 13.367 (2), 19.966 (3), 16.919 (4) 12.899 (2), 12.9748 (15), 16.763 (3)
β (°) 106.099 (15) 109.168 (13)
V3) 4338.5 (14) 2649.9 (7)
Z 8 4
Radiation type Mo Kα Mo Kα
μ (mm−1) 3.76 1.59
Crystal size (mm) 0.40 × 0.23 × 0.17 0.18 × 0.18 × 0.15
 
Data collection
Diffractometer Stoe IPDS 2T Stoe IPDS 2
Absorption correction Integration Integration
Tmin, Tmax 0.324, 0.472 0.695, 0.844
No. of measured, independent and observed [I > 2σ(I)] reflections 48044, 8523, 5961 26391, 4941, 3442
R int 0.067 0.115
(sin θ/λ)max−1) 0.617 0.606
 
Refinement
R[F2 > 2σ(F 2)], wR(F 2), S 0.036, 0.080, 1.02 0.056, 0.129, 1.12
No. of reflections 8523 4941
No. of parameters 516 346
No. of restraints 5 0
H-atom treatment H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.78, −0.85 0.38, −0.67

Computer programs: X-AREA and X-RED (Stoe, 2009), SHELXT2018/2 (Sheldrick, 2015a), SHELXL2018/3 (Sheldrick, 2015b), XP (Sheldrick, 2008), WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and shelXle (Hübschle et al., 2011).