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. 2024 Sep 17;9(Pt 9):x240884. doi: 10.1107/S2414314624008848

Table 2. Experimental details.

Crystal data
Chemical formula C21H27BF2N2O4
M r 420.25
Crystal system, space group Monoclinic, P21/c
Temperature (K) 120
a, b, c (Å) 11.9299 (8), 21.6278 (17), 8.2665 (6)
β (°) 108.251 (6)
V3) 2025.6 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.11
Crystal size (mm) 0.20 × 0.10 × 0.04
 
Data collection
Diffractometer Stoe IPDS 2T
Absorption correction Integration (X-RED32; Stoe & Cie, 2020)
Tmin, Tmax 0.985, 0.995
No. of measured, independent and observed [I > 2σ(I)] reflections 9943, 4863, 2663
R int 0.052
(sin θ/λ)max−1) 0.664
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.090, 0.238, 1.09
No. of reflections 4863
No. of parameters 277
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.50, −0.48

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