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. 2022 Jan 1;78(Pt 1):8–11. doi: 10.1107/S205698902101238X

Table 3. Experimental details.

Crystal data
Chemical formula C20H17ClN2O3
M r 368.80
Crystal system, space group Orthorhombic, P b c a
Temperature (K) 296
a, b, c (Å) 7.3514 (4), 11.5539 (7), 41.397 (3)
V3) 3516.2 (4)
Z 8
Radiation type Mo Kα
μ (mm−1) 0.24
Crystal size (mm) 0.45 × 0.20 × 0.05
 
Data collection
Diffractometer Stoe IPDS 2
Absorption correction Integration (X-RED32; Stoe & Cie, 2002)
T min, T max 0.925, 0.994
No. of measured, independent and observed [I > 2σ(I)] reflections 19519, 2913, 1682
R int 0.113
(sin θ/λ)max−1) 0.584
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.060, 0.128, 0.99
No. of reflections 2913
No. of parameters 235
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.34, −0.22

Computer programs: X-AREA and X-RED32 (Stoe & Cie, 2002), SHELXT2018/3 (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ), OLEX2 (Dolomanov et al., 2009), Mercury (Macrae et al., 2020), WinGX (Farrugia, 2012), PLATON (Spek, 2020) and publCIF (Westrip, 2010).