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6-Hy-droxy-4-(pyridin-3-yl)-5-(2-thienyl-carbon-yl)-6-trifluoro-meth-yl-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one.

ABSTRACT: In the title compound, C(15)H(12)F(3)N(3)O(3)S, the pyrimidine ring adopts a half-chair conformation with the mean plane formed by the ring atoms excluding the C atom bonded to thio-phene-2-carbonyl group lying nearly perpendicular to the pyridine and thio-phene rings, making dihedral angles of 84.91?(4) and 87.40?(5)°, respectively. The dihedral angle between the pyridine and thio-phene rings is 54.44?(5)°. The crystal structure is stabilized by inter-molecular O-H?O and N-H?N hydrogen bonds and weak C-H?O inter-actions further consolidate the structure.

SUBMITTER: Li GC

PROVIDER: S-EPMC3009001 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

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6-Hy-droxy-4-(pyridin-3-yl)-5-(2-thienyl-carbon-yl)-6-trifluoro-meth-yl-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one.

Li Gong-Chun GC Ju Zhi-Yu ZY Wang Hong-Sheng HS Niu Yu-Jiao YJ Yang Feng-Ling FL

Acta crystallographica. Section E, Structure reports online 20101020 Pt 11

In the title compound, C(15)H(12)F(3)N(3)O(3)S, the pyrimidine ring adopts a half-chair conformation with the mean plane formed by the ring atoms excluding the C atom bonded to thio-phene-2-carbonyl group lying nearly perpendicular to the pyridine and thio-phene rings, making dihedral angles of 84.91 (4) and 87.40 (5)°, respectively. The dihedral angle between the pyridine and thio-phene rings is 54.44 (5)°. The crystal structure is stabilized by inter-molecular O-H⋯O and N-H⋯N hydrogen bonds an ...[more]

PMID: 21589037

Similar Datasets

rac-6-Hy-droxy-4-(4-nitro-phen-yl)-5-(2-thienyl-carbon-yl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.

Project description:The title compound, C(16)H(12)F(3)N(3)O(5)S·H(2)O, was prepared by reaction of 4-nitro-benzaldehyde, 4,4,4-trifluoro-1-(thio-phen-2-yl)butane-1,3-dione and urea. The asymmetric unit contains two independent mol-ecules, with essentially identical geom-etries and conformations. The dihydro-pyrimidine rings adopt a half-chair conformation. The dihedral angles between the benzene ring and the thio-phene ring are 54.82?(8) and 58.72?(8)° in the two mol-ecules. The mol-ecular conformation of one of the mol-ecules is stabilized by two intra-molecular O-H?O hydrogen bonds, generating an S(6) ring. The crystal structure is stabilized by inter-molecular O-H?O and N-H?O hydrogen bonds.

| S-EPMC3009071 | biostudies-literature

4-(4-Chloro-phen-yl)-6-hydr-oxy-5-(2-thienyl-carbonyl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.

Project description:The asymmetric unit of the title compound, C(16)H(12)ClF(3)N(2)O(3)S·H(2)O, contains two crystallographically independent organic mol-ecules and two water mol-ecules. The organic species are linked by an inter-molecular O-H?O hydrogen bond, while the water mol-ecules are connected to them through inter-molecular O-H?N hydrogen bonds. The thio-phene and phenyl rings are oriented at dihedral angles of 62.35?(4) in the first independent mol-ecule and 60.74?(5)° in the second, while the pyrimidine rings adopt twisted conformations in both molecules. Intra-molecular N-H?F inter-actions result in the formation of two five-membered rings having envelope conformations. In the crystal structure, further inter-molecular O-H?O and N-H?O hydrogen bonds link the mol-ecules into chains.

| S-EPMC2969779 | biostudies-literature

Tris(hy-droxy-meth-yl)methanaminium trifluoro-acetate.

Project description:In the crystal structure of the title salt, C(4)H(12)NO(3) (+)·C(2)F(3)O(2) (-), N-H?O and O-H?O hydrogen bonds link the ions, forming a complex three-dimensional network.

| S-EPMC3254416 | biostudies-literature

4,4,4-Trifluoro-3-hy-droxy-3-(trifluoro-meth-yl)butanoic acid.

Project description:The asymmetric unit of the title compound, C(5)H(4)F(6)O(3), a polyfluorinated derivative of β-hy-droxy-butyric acid, comprises two mol-ecules. Intra-molecular O-H⋯O hydrogen bonds occur. In the crystal, inter-molecular O-H⋯O hydrogen bonds give rise to the formation of carb-oxy-lic acid dimers. Along with these hydrogen bonds, C-H⋯O contacts connect the mol-ecules into infinite strands along the a axis.

| S-EPMC3051966 | biostudies-literature

2-(Hy-droxy-meth-yl)pyridin-3-ol.

Project description:In the crystal structure of the title compound, C(6)H(7)NO(2), the mol-ecules are are linked by inter-molecular O-H?N and O-H?O hydrogen bonds; ?-? stacking is observed between parallel pyridine rings of adjacent mol-ecules [centroid-to-centroid distance = 3.7649?(12)?Å].

| S-EPMC3295493 | biostudies-literature

5-Acetyl-4-(3-hy-droxy-phen-yl)-6-methyl-1,2,3,4-tetra-hydro-pyrimidin-2-one-tris-(hy-droxy-meth-yl)ammonium chloride (2/1).

Project description:The asymmetric unit of the title compound, 2C13H14N2O3·C3H10NO3 (+)·Cl(-), contains two independent mol-ecules (A and B) of the title pyrimidine derivative and one ion-pair of tris-(hy-droxy-meth-yl)ammonium chloride. The pyrimidine ring in each pyrimidine derivative has a half-chair conformation. Its mean plane is inclined to the benzene ring by 87.2?(3)° in mol-ecule A and 85.7?(2)° in mol-ecule B. In the crystal, the pyrimidine derivatives are connected to each other by N-H?O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked via O-H-Cl hydrogen bonds, forming corrugated sheets lying parallel to the bc plane. The sheets are linked via C-H?O hydrogen bonds, forming a three-dimensional framework. The tris-(hy-droxy-meth-yl)ammonium chloride mol-ecules are located in the cages of the framework. There are also further C-H?O hydrogen bonds and C-H?? inter-actions present in the three-dimensional framework structure. Both the cation and chloride anion of the tris-(hy-droxy-meth-yl)ammonium chloride ion pair are disordered over two positions, with a refined occupancy ratio of 0.418?(8):0.582?(8) for the cation and 0.71?(4):0.29?(4) for the anion.

| S-EPMC3885040 | biostudies-literature

[6-(Hy-droxy-meth-yl)pyridin-2-yl]methyl ferrocene-1-carboxyl-ate.

Project description:The crystal structure of the title ferrocene derivative, [Fe(C(5)H(5))(C(13)H(12)NO(3))], shows strong inter-molecular O-H?N hydrogen bonds between the alcohol function and the pyridine group of a neighbouring mol-ecule, while the pyridine function forms another hydrogen bond with the alcohol function of another neighbouring mol-ecule, resulting in the formation of chains along the a-axis direction.

| S-EPMC3247539 | biostudies-literature

Benzyl 2-{[2,8-bis-(trifluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidine-1-carboxyl-ate.

Project description:The title mol-ecule, C(25)H(22)F(6)N(2)O(3), adopts an open conformation whereby the quinoline and carboxyl-ate ester groups are orientated in opposite directions but to the same side of the piperidine ring so that the mol-ecule has an approximate U-shape. The piperidine ring adopts a distorted boat conformation. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R(2) (2)(14) loops.

| S-EPMC3238965 | biostudies-literature

tert-Butyl 2-{[2,8-bis-(trifluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidine-1-carboxyl-ate.

Project description:The title mol-ecule, C(22)H(24)F(6)N(2)O(3), adopts a folded conformation whereby the carboxyl-ate residue lies over the quinolinyl residue, with the dihedral angle between the carbamate and quinoline planes being 41.64 (7)°. Helical supra-molecular C(7) chains sustained by O-H⋯O hydrogen bonds propagating along the a-axis direction feature in the crystal packing. The F atoms of one of the CF(3) groups are disordered over two orientations; the major component has a site occupancy of 0.824 (7).

| S-EPMC3238966 | biostudies-literature

5-Hy-droxy-3-phenyl-5-trifluoro-meth-yl-4,5-dihydro-1H-pyrazole.

Project description:The five-membered dihydro-pyrazole ring in the title compound, C(10)H(9)F(3)N(2)O, is approximately planar (r.m.s. deviation 0.111 Å for all non-H atoms) and its phenyl substituent is aligned at an angle of 14.7 (2)°. Adjacent mol-ecules are linked by N-H⋯O and O-H⋯N hydrogen bonds, generating ribbons running along the b axis of the monoclinic unit cell.

| S-EPMC3200976 | biostudies-literature

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