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Ethyl 6-(4-fluoro-phen-yl)-4-hy-droxy-2-sulfanyl-idene-4-trifluoro-methyl-1,3-diazinane-5-carboxyl-ate.

ABSTRACT: In the title compound, C(14)H(14)F(4)N(2)O(3)S, the hexa-hydro-pyrimidine ring adopts a half-chair conformation. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen bond, generating an S(6) ring. The crystal structure features O-H⋯S and N-H⋯S hydrogen bonds.

SUBMITTER: Huang BJ

PROVIDER: S-EPMC3297928 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Ethyl 4-hy-droxy-6-(4-hy-droxy-phen-yl)-4-trifluoro-methyl-2-sulfanyl-idene-1,3-diazinane-5-carboxyl-ate ethanol monosolvate.

Project description:The title compound, C(14)H(15)F(3)N(2)O(4)S·C(2)H(5)OH, was prepared by reaction of 4-hy-droxy-benzaldehyde, ethyl 4,4,4-trifluoro-3-oxobutano-ate and thio-urea. The hexa-hydro-pyrimidine ring adopts a half-chair conformation, the mean plane formed by the ring atoms excluding the C atom bonded to the eth-oxy-carbonyl group has an r.m.s. deviation of 0.0333?Å, and the dihedral angle between this plane and the benzene ring is 56.76?(5)°. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond, generating an S(6) ring. The crystal structure is stabilized by inter-molecular O-H?O, O-H?S, N-H?O and N-H?S hydrogen bonds. The ethyl group of the ester unit is disordered over two positions, with an occupancy ratio of 0.757?(10):0.243?(10).

| S-EPMC3089211 | biostudies-literature

Crystal structure of ethyl 6-(2-fluoro-phen-yl)-4-hy-droxy-2-sulfanyl-idene-4-tri-fluoro-meth-yl-1,3-diazinane-5-carboxyl-ate.

Project description:In the title compound, C14H14F4N2O3S, the central di-hydro-pyrimidine ring adopts a sofa conformation with the C atom bearing the 2-fluoro-benzene ring displaced by 0.596?(3)?Å from the other five atoms. The 2-fluoro-benzene ring is positioned axially and bis-ects the pyrimidine ring with a dihedral angle of 70.92?(8)°. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond, generating an S(6) ring. The crystal structure features C-H?F, N-H?S and N-H?O hydrogen bonds, which link the mol-ecules into a three-dimensional network.

| S-EPMC4420055 | biostudies-literature

Ethyl 6-(4-fluoro-phen-yl)-4-hy-droxy-2-oxo-4-trifluoro-meth-yl-1,3-diazinane-5-carboxyl-ate monohydrate.

Project description:The asymmetric unit of the title compound, C(14)H(14)F(4)N(2)O(4)·H(2)O, contains two crystallographically independent organic mol-ecules and two water mol-ecules. The two 1,3-diazinane rings adopt a half-chair conformation and the dihedral angles between their mean planes and those of the benzene rings are 75.65 (4)° and 49.41 (3)° in the two mol-ecules. The crystal structure is stabilized by inter-molecular O-H⋯O and N-H⋯O hydrogen bonds.

| S-EPMC3151995 | biostudies-literature

rac-Ethyl 4-hy-droxy-4-trifluoro-methyl-6-(2,4,5-trimeth-oxy-phen-yl)-2-thio-1,3-diazinane-5-carboxyl-ate.

Project description:In the title compound, C(17)H(21)F(3)N(2)O(6)S, the hexa-hydro-pyrimidine ring adopts a half-chair conformation: the mean plane formed by the ring atoms excluding the C atom bonded to the eth-oxy-carbonyl group has an r.m.s. deviation of 0.0427?Å and forms a dihedral angle of 66.41?(5)° with the benzene ring. The mol-ecular conformation is stabilized by an intra-molecular hydroxyl O-H?O(carbox-yl) hydrogen bond, generating an S(6) ring. In the crystal, pairs of N-H?S and N-H?O hydrogen bonds give rise to the formation of two-dimensional networks lying parallel to the ab plane, which incorporate graph-set motifs R(2) (2)(8) and R(2) (2)(16), respectively.

| S-EPMC3515195 | biostudies-literature

rac-Ethyl 4-hy-droxy-6-(2-hy-droxy-phen-yl)-2-oxo-4-(trifluoro-methyl)per-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(14)H(15)F(3)N(2)O(5), prepared by reaction of 2-hy-droxy-benzaldehyde, ethyl 4,4,4-trifluoro-3-oxobutano-ate and urea, the tetra-pyrimidine ring adopts a half-chair conformation. The crystal structure is stabilized by five inter-molecular hydrogen bonds, three O-H⋯O and two N-H⋯O, giving cyclic dimers (through three hydrogen bonds) which are further extended into a two-dimensional network.

| S-EPMC3006922 | biostudies-literature

Methyl 4-(4-hy-droxy-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title mol-ecule, C13H14N2O3S, the di-hydro-pyrimidine ring is in a flattened sofa conformation, with the methine C atom forming the flap. The dihedral angle between the mean plane of the five essentially planar atoms of the di-hydro-pyrimidine ring [maximum deviation = 0.056?(4)?Å] and the benzene ring is 89.4?(2)°. The O atom of the carbonyl group is in a trans conformation with respect to the C=C bond of the di-hydro-pyrimidine ring. In the crystal, N-H?O and O-H?S hydrogen bonds connect mol-ecules, forming a two-dimensional network parallel to (001).

| S-EPMC3998391 | biostudies-literature

Ethyl 6-methyl-2-sulfanyl-idene-4-[4-(trifluoro-meth-yl)phen-yl]-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(15)H(15)F(3)N(2)O(2)S, adopts a conformation with an intra-molecular C-H?? inter-action. The dihedral angles between the planes of the 4-(trifluoro-meth-yl)phenyl and ester groups with the plane of the six-membered tetra-hydro-pyrimidine ring are 81.8?(1) and 16.0?(1)°, respectively. In the crystal structure, inter-molecular N-H?S hydrogen bonds link pairs of mol-ecules into dimers and N-H?O inter-actions generate hydrogen-bonded mol-ecular chains along the crystallographic a axis.

| S-EPMC3152077 | biostudies-literature

(E)-Ethyl N'-(3-hy-droxy-benzyl-idene)hydrazinecarboxyl-ate dihydrate.

Project description:The asymmetric unit of the title compound, C(10)H(12)N(2)O(3)·2H(2)O, contains two organic mol-ecules with similar conformations and four water mol-ecules. Each organic mol-ecule is close to planar (r.m.s. deviations = 0.035 and 0.108?Å) and adopts a trans conformation with respect to its C=N bond. In the crystal, the components are linked into a three-dimensional network by N-H?O, O-H?O, O-H?N and C-H?O hydrogen bonds, some of which are bifurcated. An R(2) (2)(8) loop occurs between adjacent organic mol-ecules.

| S-EPMC3212279 | biostudies-literature

Ethyl 4-[(E)-(2-hy-droxy-benzyl-idene)amino]-piperidine-1-carboxyl-ate.

Project description:In the title compound, C(15)H(20)N(2)O(3), the piperidine ring adopts a chair conformation, although the amide N atom is almost planar (bond angle sum = 359.7°). The mol-ecule adopts an E conformation about the C=N bond, which allows for the formation of an intra-molecular O-H?N hydrogen bond. In the crystal, mol-ecules are linked by C-H?O inter-ations, resulting in C(6) chains propagating in [010].

| S-EPMC3239079 | biostudies-other

Crystal structure of ethyl 4-(2-fluoro-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C14H15FN2O2S, crystallizes with two mol-ecules in the asymmetric unit. In each mol-ecule, the pyrimidine ring adopts a sofa conformation with the sp (3)-hybridized C atom forming the flap and the fluoro-substituted ring in an axial position. In the crystal, mol-ecules are linked via N-H?S hydrogen bonds, forming chains of R 2 (2)(8) rings along [100]. In one independent mol-ecule, an intra-molecular C-H?O hydrogen bond is observed.

| S-EPMC4647406 | biostudies-literature

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