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. 2021 Jul 27;77(Pt 8):834–838. doi: 10.1107/S2056989021007441

Table 3. Experimental details.

Crystal data
Chemical formula C19H16N2O4
M r 336.34
Crystal system, space group Monoclinic, P21/c
Temperature (K) 150
a, b, c (Å) 7.0111 (8), 11.0123 (13), 20.493 (2)
β (°) 96.202 (5)
V3) 1573.0 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.10
Crystal size (mm) 0.34 × 0.22 × 0.11
 
Data collection
Diffractometer Bruker D8 QUEST PHOTON 3 diffractometer
Absorption correction Multi-scan (TWINABS; Sheldrick, 2009)
T min, T max 0.97, 0.99
No. of measured, independent and observed [I > 2σ(I)] reflections 5201, 5201, 4007
R int 0.081
(sin θ/λ)max−1) 0.672
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.079, 0.214, 1.14
No. of reflections 5201
No. of parameters 236
No. of restraints 2
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.54, −0.30

Computer programs: APEX3 and SAINT (Bruker, 2020), SHELXT (Sheldrick, 2015a ), SHELXL2018/1 (Sheldrick, 2015b ), DIAMOND (Brandenburg & Putz, 2012) and publCIF (Westrip, 2010).