Synthesis, X-Ray Crystal Structures, Biological Evaluation, and Molecular Docking Studies of a Series of Barbiturate Derivatives

Table 1

The crystal and experimental data of compounds 5a, 5d, and 5f.

	5a	5d	5f
Empirical formula	C23H26NO6·C4H12N·H2O	C24H29O5·C4H12N	C23H26NO6·C4H12N
Formula weight	504.61	471.62	486.59
Temperature	100 K	100 K	100 K
Wavelength	Mo Kα radiation, λ = 0.71073 Å	Mo Kα radiation, λ = 0.71073 Å	Mo Kα radiation, λ = 0.71073 Å
Crystal system	Orthorhombic	Monoclinic	Monoclinic
Space group	P212121	P21/n	P21/n
	11.6155 (5) Å	10.2288 (5) Å	10.1137 (4) Å
	12.0514 (5) Å	18.0048 (7) Å	18.1225 (7) Å
	19.3665 (7) Å	15.0893 (7) Å	15.4853 (6) Å
	90.00°	106.425 (2)°	106.730 (1)°
Volume	2710.98 (19) Å^3	2665.6 (2) Å^3	2718.09 (18) Å^3
	4	4	4
Calculated density	1.236 Mg m^−3	1.175 Mg m^−3	1.189 Mg m^−3
Absorption coefficient	0.09 mm^−1	0.08 mm^−1	0.08 mm^−1
(000)	1088	1024	1048
Crystal size	0.57 × 0.41 × 0.07 mm	0.66 × 0.33 × 0.25 mm	0.33 × 0.29 × 0.22 mm
range	2.4–24.2°	2.2–29.7°	2.2–32.1°
Reflections collected	28531	67389	25488
Reflections unique	4501	6194	4829
Independent reflections	6224	11203	6233
Parameters	350	326	334
	0.090	0.122	0.053
R [F^2 > 2σ(F^2)]	0.054	0.069	0.055
R (F^2)	0.109	0.156	0.132
Goodness of fit	1.05	1.01	1.09
Max/min ρ e Å^−3	0.42 and −0.27	0.43 and −0.30	0.29 and −0.26
CCDC number	1444058	1443783	1444050