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. 2017 Feb 24;73(Pt 3):441–444. doi: 10.1107/S2056989017002948

Table 2. Experimental details.

Crystal data
Chemical formula C17H14N2O5
M r 326.30
Crystal system, space group Monoclinic, P21/n
Temperature (K) 295
a, b, c (Å) 8.3736 (4), 11.7694 (5), 15.5623 (8)
β (°) 93.251 (1)
V3) 1531.23 (13)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.11
Crystal size (mm) 0.66 × 0.27 × 0.08
 
Data collection
Diffractometer Bruker D8 Venture diffractometer with a Photon 100 CMOS detector
Absorption correction Multi-scan (SADABS; Bruker, 2016)
T min, T max 0.930, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 20516, 3142, 2298
R int 0.032
(sin θ/λ)max−1) 0.626
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.047, 0.127, 1.03
No. of reflections 3142
No. of parameters 219
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.20, −0.21

Computer programs: APEX3 and SAINT-Plus (Bruker, 2016), SHELXT2014 (Sheldrick, 2015a ), SHELXL2014 (Sheldrick, 2015b ) and Mercury (Macrae et al., 2008).