CCDC no.: 1452350The crystal structure is shown in the gure. Tables 1 and 2 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters.
Source of materialA mixture of (1.0 mmol) 1,3-dimethylbarbituric acid and (1.0 mmol) 3-uorobenzaldehyde in 2.0 mL of H 2 O were charged into a 10 mL round bottom ask. The reaction mixture was stirred at room temperature for up to 30 min, until TLC showed complete consumption of both the reactants. After the completion of reaction, the solid product were collected by ltration and washed with 5 mL of water, and dried. 163.5, 162.2, 160.9, 160.2, 157.4, 151.2, 134.6, 129.8, 129.5, 119.8, 119.6, 119.4, 119.2, 29.2, 28.6.
Experimental details"C-bound H atoms were placed in calculated positions and were included in the re nement in the riding model approximation. The H atoms of the methyl groups were allowed to rotate with a xed angle around the C-C bond to best t the experimental electron density" [7].
DiscussionBarbiturates show a wide range of pharmacological applications, such as general sedation, anesthesia,