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. 2018 Nov 13;74(Pt 12):1783–1789. doi: 10.1107/S2056989018015864

Table 3. Experimental details.

  (I) (II) (III) (IV)
Crystal data
Chemical formula C11H8N2O4 C13H12N2O4 C14H14N2O4 C12H14N6O3
M r 232.19 260.25 274.27 290.29
Crystal system, space group Orthorhombic, P b c a Monoclinic, P21/n Triclinic, P Inline graphic Monoclinic, P21/n
Temperature (K) 296 296 296 296
a, b, c (Å) 13.164 (2), 7.4692 (9), 21.173 (3) 5.9000 (4), 14.5273 (12), 14.8726 (12) 7.6546 (5), 8.0959 (5), 11.3065 (6) 7.6030 (6), 22.6605 (19), 7.6751 (7)
α, β, γ (°) 90, 90, 90 90, 98.867 (3), 90 78.988 (3), 85.527 (3), 87.548 (4) 90, 102.284 (3), 90
V3) 2081.8 (6) 1259.51 (17) 685.40 (7) 1292.05 (19)
Z 8 4 2 4
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 0.12 0.10 0.10 0.11
Crystal size (mm) 0.16 × 0.14 × 0.11 0.17 × 0.14 × 0.13 0.16 × 0.15 × 0.12 0.14 × 0.13 × 0.11
 
Data collection
Diffractometer Bruker Kappa APEXII CCD Bruker Kappa APEXII CCD Bruker Kappa APEXII CCD Bruker Kappa APEXII CCD
Absorption correction Multi-scan (SADABS; Sheldrick, 2008a ) Multi-scan (SADABS; Sheldrick, 2008a ) Multi-scan (SADABS; Sheldrick, 2008a ) Multi-scan (SADABS; Sheldrick, 2008a )
T min, T max 0.931, 0.987 0.960, 0.987 0.955, 0.988 0.929, 0.988
No. of measured, independent and observed [I > 2σ(I)] reflections 31526, 2218, 1304 21653, 2704, 1624 12818, 2526, 1777 20456, 2521, 1722
R int 0.063 0.046 0.030 0.053
(sin θ/λ)max−1) 0.634 0.635 0.605 0.618
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.045, 0.122, 1.03 0.042, 0.129, 1.04 0.044, 0.128, 1.05 0.046, 0.108, 1.05
No. of reflections 2218 2704 2526 2521
No. of parameters 161 175 196 210
No. of restraints 0 0 7 0
H-atom treatment H atoms treated by a mixture of independent and constrained refinement H-atom parameters constrained H-atom parameters constrained H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.19, −0.16 0.19, −0.18 0.24, −0.24 0.20, −0.21

Computer programs: APEX2, SAINT and XPREP (Bruker, 2004), SHELXS97 (Sheldrick, 2008b ), SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009).