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. 2022 Mar 17;7(Pt 3):x220277. doi: 10.1107/S2414314622002772

Table 2. Experimental details.

Crystal data
Chemical formula C9H10N2O4
M r 210.19
Crystal system, space group Monoclinic, P21/n
Temperature (K) 90
a, b, c (Å) 14.8713 (7), 3.9563 (2), 17.2057 (9)
β (°) 114.051 (3)
V3) 924.42 (8)
Z 4
Radiation type Cu Kα
μ (mm−1) 1.03
Crystal size (mm) 0.42 × 0.06 × 0.01
 
Data collection
Diffractometer Bruker Kappa APEXII DUO CCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.692, 0.990
No. of measured, independent and observed [I > 2σ(I)] reflections 11516, 1638, 1211
R int 0.122
(sin θ/λ)max−1) 0.595
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.071, 0.203, 1.09
No. of reflections 1638
No. of parameters 141
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.24, −0.27

Computer programs: APEX2 and SAINT (Bruker, 2016), SHELXT2014/5 (Sheldrick, 2008), SHELXL2017/1 (Sheldrick, 2015), Mercury (Macrae et al., 2020), and publCIF (Westrip, 2010).