Journal of Chemistry / 2014 / Article / Tab 1 / Research Article
Synthesis, Single Crystal X-Ray Structure, and Antimicrobial Activity of 6-(1,3-Benzodioxol-5-ylmethyl)-5-ethyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4(3H )-one Table 1 Crystallographic data and refinement information.
Empirical formula C20 H25 N3 O4 S Formula weight 403.49 Temperature (K) 100 Crystal system Triclinic Space group P -1Mo
radiation, λ 0.71073 Å
(Å) 11.1220 (5)
(Å)12.2241 (5)
(Å)21.5246 (9)
(°)88.958 (2)
(°)79.836 (2)
(°)79.384 (2)
(Å3 )2830.9 (2)
6 F (000) 1284 θ range (°)2.3–28.0
(mm−1 )0.21 Density (calc.) (g/cm3 ) 1.420 Crystal shape and color Block, colorless Crystal size (mm3 ) 0.65 × 0.32 × 0.19 h /k /l −14,14/−16,16/−28,28 Measured reflections 86637 Independent reflections 14111
Reflections with
9629 Goodness-of-fit on
1.01
[
> 2σ (
)] 0.046 wR
0.110
(e Å−3 )0.37
(e Å−3 )−0.33