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. 2021 Aug 10;77(Pt 9):930–934. doi: 10.1107/S2056989021007994

Table 4. Experimental details.

Crystal data
Chemical formula C20H15Cl2N3O2
M r 400.25
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 9.662 (1), 27.010 (3), 7.4782 (8)
β (°) 111.571 (2)
V3) 1814.9 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.38
Crystal size (mm) 0.24 × 0.21 × 0.02
 
Data collection
Diffractometer Bruker D8 QUEST PHOTON-III CCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
Tmin, Tmax 0.864, 0.986
No. of measured, independent and observed [I > 2σ(I)] reflections 27440, 4180, 2631
R int 0.099
(sin θ/λ)max−1) 0.650
 
Refinement
R[F2 > 2σ(F 2)], wR(F 2), S 0.053, 0.126, 1.01
No. of reflections 4180
No. of parameters 255
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.50, −0.37

Computer programs: APEX3 (Bruker, 2018), SAINT (Bruker, 2013), SHELXT2014/5 (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ), ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020).