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. 2020 Feb 28;5(Pt 2):x200257. doi: 10.1107/S2414314620002576

Table 2. Experimental details.

Crystal data
Chemical formula C11H14N2O4
M r 238.24
Crystal system, space group Monoclinic, P21/c
Temperature (K) 173
a, b, c (Å) 13.9490 (9), 4.9891 (3), 17.3647 (11)
β (°) 105.693 (4)
V (Å3) 1163.41 (13)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.11
Crystal size (mm) 0.2 × 0.15 × 0.08
 
Data collection
Diffractometer Bruker PHOTON-100 CMOS
Absorption correction Multi-scan (SADABS; Krause et al., 2015 ▸)
T min, T max 0.769, 0.862
No. of measured, independent and observed [I > 2σ(I)] reflections 18736, 2458, 1889
R int 0.051
(sin θ/λ)max (Å−1) 0.632
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.103, 1.03
No. of reflections 2458
No. of parameters 163
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.21, −0.19

Computer programs: APEX2 (Bruker, 2013 ▸) SAINT (Bruker, 2016 ▸), SHELXT (Sheldrick, 2015a ▸), SHELXL (Sheldrick, 2015b ▸) and OLEX2 (Dolomanov et al., 2009 ▸).