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. Author manuscript; available in PMC: 2014 Jan 1.
Published in final edited form as: Bioorg Med Chem. 2012 Nov 15;21(1):102–113. doi: 10.1016/j.bmc.2012.10.058

Table 2.

X-ray data collection and processing parameters for compound 7p.

Molecular formula C22H16N4O2S
Formula weight 400.45
Diffractometer Bruker Kappa Apex II
Radiation/λ (Å) Mo Kα/0.71073
Temperature (K) 150
Color/habit colorless/
Crystal size (mm3) 0.288 × 0.302 × 0.318
Crystal system Orthorhombic
Space group P212121
a (Å) 10.397(3)
b (Å) 11.313(3)
c (Å) 16.606(5)
V (Å3) 1953.1(10)
Z-value 4
Dcalc (g cm-3) 1.362
Octants collected ±h, ±k, ±l
Max. h, k, l 12, 13, 20
Θ range (°) 3.60 to 25.99
Absorption coefficient (mm-1) 0.192
F(000) 832
Reflections/unique (Rint) 35207/3812 (0.0405)
Observed (>2σ)/parameters 3812 /262
Robs/Rall 0.0266/0.0307
Goodness-of-fit 1.030
Absolute structure parameter 0.02(5)
Largest diff. peak and hole (e.Å-3) 0.159-0.178