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. 2019 May 17;75(Pt 6):812–815. doi: 10.1107/S205698901900673X

Table 3. Experimental details.

Crystal data
Chemical formula C14H12N2O4
M r 272.26
Crystal system, space group Monoclinic, P21/n
Temperature (K) 296
a, b, c (Å) 6.0052 (4), 7.8206 (5), 26.2985 (19)
β (°) 90.303 (5)
V3) 1235.07 (14)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.11
Crystal size (mm) 0.57 × 0.43 × 0.19
 
Data collection
Diffractometer Stoe IPDS 2
Absorption correction Integration (X-RED32; Stoe & Cie, 2002)
T min, T max 0.946, 0.981
No. of measured, independent and observed [I > 2σ(I)] reflections 8536, 3300, 2436
R int 0.028
(sin θ/λ)max−1) 0.686
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.041, 0.121, 1.08
No. of reflections 3300
No. of parameters 183
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.15, −0.19

Computer programs: X-AREA and X-RED (Stoe & Cie, 2002), SHELXT2017 (Sheldrick, 2015a ), WinGX (Farrugia, 2012), SHELXL2018 (Sheldrick, 2015b ), PLATON (Spek, 2009) and publCIF (Westrip, 2010).