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

ABSTRACT: 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.

SUBMITTER: Song XP

PROVIDER: S-EPMC3006922 | biostudies-literature |

REPOSITORIES: biostudies-literature

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rac-Ethyl 6-hy-droxy-6-methyl-3-oxo-4-phenyl-1,3,4,5,6,7-hexa-hydro-benzo[c][1,2]oxazole-5-carboxyl-ate.

Project description:In the title compound, C(17)H(19)NO(5), the cyclo-hexene ring is in a half-chair conformation and the isoxazole ring in an envelope conformation with the N atom as the flap. The C atoms in the 4- and 6-positions are of the same absolute configuration, whereas the C atom in the 5-position is of the opposite configuration, i.e. (4S*,5R*,6S*). The methyl fragment of the eth-oxy-carbonyl group at position 5 is disordered over two sets of sites in a 0.60:0.40 ratio. The crystal packing displays inter-molecular N-H?O and O-H?O hydrogen bonds.

| S-EPMC3247417 | biostudies-literature

rac-Ethyl 2-hy-droxy-2,7,7-trimethyl-4-(4-nitro-phen-yl)-5-oxo-3,4,5,6,7,8-hexa-hydro-2H-chromene-3-carboxyl-ate.

Project description:The title mol-ecule, C21H25NO7, has four stereogenic centres and crystallized as a racemate. It consists of enanti-omeric pairs with the relative configuration rac-(1R*,2S*,3R*). The cyclo-hexenone ring adopts an envelope conformation; the dimethyl-substituted C atom lies 0.640?(1)?Å out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.016?Å). The oxacyclo-hexene ring adopts a half-chair conformation, the hy-droxy- and carboxyl-substituted C atoms lying -0.336?(1) and 0.419?(1)?Å, respectively, out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.002?Å). In the crystal, O-H?O hydrogen bonds link the mol-ecules into a chain along the c-axis direction.

| S-EPMC3588292 | biostudies-literature

Crystal structure of methyl 4-(4-hy-droxy-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate monohydrate.

Project description:The title hydrate, C13H14N2O4·H2O, crystallizes with two formula units in the asymmetric unit (Z' = 2). The dihedral angles between the planes of the tetra-hydro-pyrimidine ring and the 4-hy-droxy-phenyl ring and ester group are 86.78?(4) and 6.81?(6)°, respectively, for one mol-ecule and 89.35?(4) and 3.02?(4)° for the other. In the crystal, the organic mol-ecules form a dimer, linked by a pair of N-H?O hydrogen bonds. The hydroxy groups of the organic mol-ecules donate O-H?O hydrogen bonds to water mol-ecules. Further, the hy-droxy group accepts N-H?O hydrogen bonds from amides whereas the water mol-ecules donate O-H?O hydrogen bonds to the both the amide and ester carbonyl groups. Other weak inter-actions, including C-H?O, C-H?? and ?-?, further consolidate the packing, generating a three-dimensional network.

| S-EPMC5120719 | biostudies-literature

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

Project description:In the title compound, C(16)H(14)F(6)N(2)O(3), the dihydro-pyrimid-in-one ring adopts an envelope conformation. In the crystal, mol-ecules are linked by N-H?O and C-H?O hydrogen bonds into a ribbon-like structure along the b axis. In the ribbon, a pair of bifurcated acceptor N-H?O and C-H?O bonds generate an R(2) (1)(6) ring motif. Adjacent ribbons are linked via C-H?F hydrogen bonds.

| S-EPMC2969686 | 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

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

Ethyl 6-[4-(dimethyl-amino)phen-yl]-4-hydr-oxy-2-oxo-4-(trifluoro-methyl)-hexa-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(16)H(20)F(3)N(3)O(4), was prepared by reaction of 4-(dimethyl-amino)benzaldehyde, ethyl 4,4,4-trifluoro-3-oxo-butanoate and urea. In the title mol-ecule, the pyrimidine ring adopts a half-chair conformation and there is an intra-molecular hydrogen bond (O-H?O). The crystal structure is stabilized by two types inter-molecular hydrogen bonds (N-H?O and N-H?N).

| S-EPMC2979242 | 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

Ethyl 4-(5-bromo-2-hy-droxy-phen-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C21H24BrNO4, the dihedral angle between the heterocyclic ring and the pendant aromatic ring is 80.20?(13)°. The hexahydroquinone [i.e. the one with the C=O group] ring adopts a sofa conformation. An intra-molecular O-H?O hydrogen bond generates an S(6) ring motif. The ethyl group is disordered over two sets of sites with a refined site occupancy ratio of 0.633?(10):0.366?(10). In the crystal, mol-ecules are linked by N-H?O inter-actions, forming chains parallel to [101]. There are no significant C-H?? or ?-? inter-actions in the crystal structure.

| S-EPMC3629593 | biostudies-literature

Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(14)H(16)N(2)O(3), belongs to a group of esters of 2-oxo- and 1,2,3,4-tetra-hydro-pyrimidine-5-carboxylic acids, which exhibit a wide spectrum of biological activities. The dihydro-pyrimidine ring adopts a screw-boat conformation. The crystal packing is stabilized by strong N-H?O and weak C-H?O inter-molecular hydrogen bonds. An intra-molecular C-H?O hydrogen bond is also present.

| S-EPMC2960668 | biostudies-literature

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