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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 | 2008 Dec

REPOSITORIES: biostudies-literature

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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.

Yang Feng-Ling FL Zhang Jing J Yao Chang-Sheng CS

Acta crystallographica. Section E, Structure reports online 20081210 Pt 1

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. ...[more]

PMID: 21581725

Similar Datasets

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.

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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.

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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.

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.

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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).

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Nicotinaldehyde [2,8-bis-(trifluoro-meth-yl)quinolin-4-yl]hydrazone monohydrate.

Project description:In the title compound, C(17)H(10)F(6)N(4)·H(2)O, the pyridine ring is not coplanar with the quinoline ring system; the dihedral angle between the two planes is 21.3 (1)°. One of the trifluoro-methyl group is disordered over two orientations with occupancies of 0.70 (1) and 0.30 (1). The water mol-ecule is disordered over two positions with occupancies of 0.76 (1) and 0.24 (1). In the crystal, the water mol-ecule is linked to the main mol-ecule via N-H⋯O and C-H⋯O hydrogen bonds, and inversion-related pairs are linked via O-H⋯N hydrogen bonds. In addition, a weak π-π inter-action is observed between the pyridine ring and the pyridine ring of the quinoline unit, with a centroid-centroid distance of 3.650 (2) Å.

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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

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.

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(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⋯π inter-actions.

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9-[4-Hydr-oxy-3-(hydroxy-meth-yl)but-yl]guanine monohydrate.

Project description:In the mol-ecular structure of the title compound, also named penciclovir monohydrate, C(10)H(15)N(5)O(3)·H(2)O, the 4-hydr-oxy-3-hydroxy-methyl-but-1-yl group is connected to guanine through an N atom of the imidazole ring. Water mol-ecules stabilize the mol-ecular packing by forming O-H⋯O hydrogen bonds. A three-dimensional network is generated via inter-molecular N-H⋯N, N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonding.

| S-EPMC2971410 | biostudies-literature

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