Crystal and molecular structures of 4-substituted 3,4-dihydropyrimidin-2(1H)-ones studied by X-ray and AM1 and B3LYP calculations
-
Maurício Vega-Teijido
(1) C13H13N3O5, 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) Å3, Z = 2, R1 = 0.0454; (2) C11H12N2O4, Mr = 236.23, Pbca, a = 7.2713(9), b = 14.234(1), c = 20.848(3) Å, V = 2157.8(4) Å3, Z = 8, R1 = 0.0504; (3) C13H13N2O3Cl, Mr = 280.70, P2/n, a = 17.344(2), b = 9.237(1), c = 18.398(2) Å; β = 92.61(2)°, V = 2944.4(6) Å3, Z = 8, R1 = 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.
© Oldenbourg Wissenschaftsverlag
Articles in the same Issue
- About the variable-counting-time techniques in powder diffraction data: their use in EXPO2004
- Crystal structure of a vivianite-type mineral: Mg-rich erythrite, (Co2.16Ni0.24Mg0.60)(AsO4)2 · 8 H2O
- Temperature-dependent X-ray and neutron diffraction study of BiB3O6
- Structural studies on a stuffed framework high pressure polymorph of CaAl2O4
- New insight into the pectolite – serandite series: a single crystal diffraction study of Na(Ca1.73Mn0.27)[HSi3O9] at 293 and 100 K
- Crystal and molecular structures of 4-substituted 3,4-dihydropyrimidin-2(1H)-ones studied by X-ray and AM1 and B3LYP calculations
- The crystal structure of Pigment Yellow 181 from laboratory powder diffraction data
- BRIZ: a vizualization program for Brillouin zone – Fermi sphere configuration
Articles in the same Issue
- About the variable-counting-time techniques in powder diffraction data: their use in EXPO2004
- Crystal structure of a vivianite-type mineral: Mg-rich erythrite, (Co2.16Ni0.24Mg0.60)(AsO4)2 · 8 H2O
- Temperature-dependent X-ray and neutron diffraction study of BiB3O6
- Structural studies on a stuffed framework high pressure polymorph of CaAl2O4
- New insight into the pectolite – serandite series: a single crystal diffraction study of Na(Ca1.73Mn0.27)[HSi3O9] at 293 and 100 K
- Crystal and molecular structures of 4-substituted 3,4-dihydropyrimidin-2(1H)-ones studied by X-ray and AM1 and B3LYP calculations
- The crystal structure of Pigment Yellow 181 from laboratory powder diffraction data
- BRIZ: a vizualization program for Brillouin zone – Fermi sphere configuration
