Skip to main content
. 2013 Oct 5;69(Pt 11):1383–1389. doi: 10.1107/S0108270113025869

Table 1. Experimental details.

  (I) (II) (III) (IV)
Crystal data
Chemical formula C14H13N3O4 C22H22N4O4 C15H13N3O2 C15H16N2O4S
M r 287.27 406.44 267.28 320.36
Crystal system, space group Triclinic, P Inline graphic Triclinic, P Inline graphic Monoclinic, P21/n Tetragonal, I41/a
Temperature (K) 100 100 100 100
a, b, c (Å) 7.235 (2), 7.282 (2), 13.512 (4) 8.1121 (7), 10.1819 (8), 13.1018 (11) 7.4871 (5), 16.270 (1), 10.8432 (7) 20.4639 (13), 20.4639 (13), 14.3952 (14)
α, β, γ (°) 88.714 (5), 85.131 (5), 67.239 (5) 93.466 (1), 106.595 (1), 106.932 (1) 90, 94.384 (1), 90 90, 90, 90
V3) 654.0 (4) 979.88 (14) 1317.00 (15) 6028.3 (10)
Z 2 2 4 16
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 0.11 0.10 0.09 0.24
Crystal size (mm) 0.20 × 0.10 × 0.02 0.20 × 0.10 × 0.05 0.40 × 0.20 × 0.10 0.40 × 0.20 × 0.20
 
Data collection
Diffractometer Bruker APEX DUO CCD area-detector diffractometer Bruker APEX DUO CCD area-detector diffractometer Bruker APEX DUO CCD area-detector diffractometer Bruker APEX DUO CCD area-detector diffractometer
Absorption correction Multi-scan (SADABS; Sheldrick, 1996) Multi-scan (SADABS; Sheldrick, 1996) Multi-scan (SADABS; Sheldrick, 1996) Multi-scan (SADABS; Sheldrick, 1996)
T min, T max 0.978, 0.998 0.981, 0.995 0.964, 0.991 0.912, 0.955
No. of measured, independent and observed [I > 2σ(I)] reflections 9039, 3158, 2288 17364, 6868, 5289 23007, 4732, 4189 52424, 5524, 5155
R int 0.027 0.018 0.018 0.018
(sin θ/λ)max−1) 0.661 0.767 0.765 0.765
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.040, 0.104, 1.03 0.043, 0.121, 1.03 0.038, 0.113, 1.04 0.029, 0.086, 1.06
No. of reflections 3158 6868 4732 5524
No. of parameters 242 359 233 263
H-atom treatment All H-atom parameters refined All H-atom parameters refined All H-atom parameters refined All H-atom parameters refined
Δρmax, Δρmin (e Å−3) 0.29, −0.26 0.57, −0.21 0.56, −0.20 0.51, −0.31

Computer programs: APEX2 (Bruker, 2005), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008) and CrystalMaker (Palmer, 2013).