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(1)  C 13 H 13 N 3 O 5 , Mr = 291.26,  P -1,  a  = 7.4629(9),  b  = 7.9203(9),  c  = 12.126(2) Å,  α  = 86.804(5),  β  = 78.471(7),  γ  = 69.401(8)°,  V  = 657.3(2) Å 3 ,  Z  = 2,  R  1  = 0.0454;  (2)  C 11 H 12 N 2 O 4 , Mr = 236.23,  Pbca ,  a  = 7.2713(9),  b  = 14.234(1),  c  = 20.848(3) Å,  V  = 2157.8(4) Å 3 ,  Z  = 8,  R  1  = 0.0504;  (3)  C 13 H 13 N 2 O 3 Cl, Mr = 280.70,  P 2/ n ,  a  = 17.344(2),  b  = 9.237(1), c = 18.398(2) Å;  β  = 92.61(2)°,  V  = 2944.4(6) Å 3 ,  Z  = 8,  R  1  = 0.0714. The conformational features of three 4-substituted-3-4-dihydropyrimidin-2(1H)-ones were investigated by computational and single crystal X-ray crystallographic studies. The geometries were optimized using semiempirical (AM1) and  first principle calculations  (B3LYP/6-31G**) methods, the rotational barriers for important functional groups were studied. In all structures the pyrimidinone rings are in a more or less distorted boat conformation. The phenyl and the furane rings are almost perpendicular to the best least-squares plane through the dihydropyrimidinone ring.

Crystal and molecular structures of 4-substituted 3,4-dihydropyrimidin-2(1H)-ones studied by X-ray and AM1 and B3LYP calculations