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5-Benzoyl-4-hydr-oxy-6-(4-nitro-phen-yl)-4-trifluoro-meth-yl-3,4,5,6-tetrahydro-pyrimidin-2(1H)-one monohydrate.

ABSTRACT: The asymmetric unit of the title compound, C(18)H(14)F(3)N(3)O(5)·H(2)O, contains two independent formula units. The two heterocyclic mol-ecules differ in the orientations of the benzoyl-phenyl group with respect to the tetra-hydro-pyrimidine ring [C-C-C-C torsion angles of 64.5 (3) and 67.1 (3)°]. In both mol-ecules the pyrimidine ring adopts a half-chair conformation. The mol-ecules are linked into a two-dimensional network parallel to (001) by N-H⋯O and O-H⋯O hydrogen bonds.

SUBMITTER: Yang FL

PROVIDER: S-EPMC2967995 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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

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

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.

Project description: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.

| S-EPMC3009001 | biostudies-literature

3,3,3-Trifluoro-2-hydr-oxy-2-(trifluoro-meth-yl)propionic acid.

Project description:In the title perfluorinated hy-droxy-isobutyric acid derivative, C4H2F6O3, the mol-ecule shows approximately Cs symmetry. The carb-oxy group is nearly coplanar with the C-OH moiety and the O=C-C-O(H) torsion angle is 5.5?(2)°. An intra-molecular O-H?O hydrogen bond occurs. In the crystal, O-H?O hydrogen bonds connect the mol-ecules into supra-molecular chains along the a-axis direction.

| S-EPMC3588467 | biostudies-literature

4-Meth-oxy-2-nitro-4'-(trifluoro-meth-yl)biphen-yl.

Project description:The title compound, C(14)H(10)F(3)NO(3), was prepared by a palladium-catalysed Suzuki-Miyaura coupling reaction. The dihedral angle between the nitro group and its parent benzene ring is 66.85?(19)° while the dihedral angle between the two benzene rings is 49.98?(9)°. The CF(3) group is disordered over two sets of sites with occupancies of 0.457?(8) and 0.543?(8).

| S-EPMC3247329 | biostudies-literature

Diethyl [hydr-oxy(2-nitro-phen-yl)-meth-yl]phospho-nate.

Project description:In the title mol-ecule, C(11)H(16)NO(6)P, the nitro group is twisted out of the mean plane of the benzene ring at 29.91?(3)°. The two ethyl groups are disordered between two orientations in the ratios 0.784?(7)/0.216?(7) and 0.733?(6)/0.267?(6). Inter-molecular O-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC2915213 | biostudies-literature

Dimethyl [hydr-oxy(2-nitro-phen-yl)meth-yl]phospho-nate.

Project description:In the title compound, C(9)H(12)NO(6)P, intra-molecular C-H?O hydrogen bonds form five- and six-membered rings. In the crystal, inversion dimers lined by pairs of C-H?O hydrogen bonds occur with ring motifs R(2) (2)(10). The O atom of the hydr-oxy group behaves as an accepter and the benzene ring as donor. Adjacent dimers are connected through O-H?O links.

| S-EPMC2968685 | biostudies-literature

(4-Methoxy-benzoyl-meth-yl)triphenyl-phospho-nium trifluoro-methane-sulfonate.

Project description:Colourless crystals of the title compound, C(27)H(24)O(2)P(+)·CF(3)SO(3) (-), have been prepared by the addition of a solution of AgCF(3)SO(3) in methanol to a solution of (4-methoxy-benzoyl-meth-yl)triphenyl-phospho-nium bromide in dry methanol. There are two crystallographically independent mol-ecules in the asymmetric unit. The crystal structure is stabilized by inter- and intra-molecular C-H?O hydrogen bonds and further stabilized by C-H?? inter-actions.

| S-EPMC2968230 | biostudies-literature

6-(Trifluoro-meth-yl)pyrimidine-2,4(1H,3H)-dione monohydrate.

Project description:The title compound, C(5)H(3)F(3)N(2)O(2)·H(2)O, was prepared by the reaction of ethyl 4,4,4-trifluoro-3-oxobutano-ate with urea. In the crystal, the 6-(trifluoro-meth-yl)pyrimidine-2,4(1H,3H)-dione and water mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds. A ring dimer structure is formed by additional inter-molecular N-H⋯O hydrogen bonds.

| S-EPMC3006960 | biostudies-literature

4-Bromo-2-[(E)-{[4-nitro-2-(trifluoro-meth-yl)phen-yl]imino}-meth-yl]phenol.

Project description:Except two F atoms of the -CF(3) group, the title compound, C(14)H(8)BrF(3)N(2)O(3), has an almost planar conformation, the dihedral angle between the aromatic rings being 3.60?(16)°. The mol-ecule adopts the enol-imine tautomeric form, with an intra-molecular O-H?N hydrogen bond, which generates an S(6) ring motif. In the crystal, face-to-face ?-? stacking [centroid-centroid distances = 3.669?(2) and 3.732?(2)?Å] between the aromatic rings of the mol-ecules, which lie in sheets parallel to (202), help to establish the packing.

| S-EPMC3515262 | biostudies-literature

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