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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.

ABSTRACT: 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.

SUBMITTER: Mosslemin MH

PROVIDER: S-EPMC2969779 | biostudies-literature | 2009 May

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.

Mosslemin Mohammad Hossein MH Nateghi Mohammad Reza MR Sadoughi Hesamaddin H Lamei Asal A

Acta crystallographica. Section E, Structure reports online 20090520 Pt 6

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 r ...[more]

PMID: 21583192

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.

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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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Project description: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.

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2-[2-Chloro-5-(trifluoro-methyl)-phen-yl]hexa-hydro-pyrimidine monohydrate.

Project description:The mol-ecule of the title compound, C(11)H(12)ClF(3)N(2)·H(2)O, is a substituted hexa-hydro-pyrimidine. There are two crystallographically independent mol-ecules (A and B) and two water mol-ecules in the asymmetric unit of the title compound. Inter-molecular C-H?Cl (× 2), C-H?F, and C-H?N (× 2) hydrogen bonds generate S(5) ring motifs. The dihedral angle between the two benzene rings is 8.17?(11)°. The F atoms in mol-ecule B are disordered over four positions with refined site-occupancies of ca 0.35/0.19/0.29/0.17 for the four components. In the crystal structure, mol-ecules are arranged into one-dimensional extended chains along the c axis and are further stacked along the a axis by directed four-membered O-H?O-H inter-actions, forming two-dimensional networks parallel to the ac plane. The short distances between the centroids of the benzene rings (3.8002-3.8327?Å) indicate the existence of ?-? inter-actions. In addition, the crystal structure is further stabilized by N-H?O, O-H?N (× 4), N-H?Cl and C-H?O (× 2) hydrogen-bonding inter-actions.

| S-EPMC2960557 | biostudies-literature

1,1'-Methyl-enebis[3-(2,6-diiso-propyl-phen-yl)-3,4,5,6-tetra-hydro-pyrimidin-1-ium] dibromide ethanol monosolvate monohydrate.

Project description:In the title methyl-ene-bridged di(tetra-hydro-pyrimidinium) salt, C33H50N4 (2+)·2Br(-)·C2H5OH·H2O, the two tetra-hydro-pyrimidinium rings have envelope conformations with the central CH2 C atom as the flap. Their mean planes are inclined to one another by 73.31?(13)° and the attached benzene rings are inclined to one another by 67.39?(15)°. The methylene-C-N bond lengths in the tetra-hydro-pyrimidinium rings are 1.314?(3) and 1.304?(3)?Å, values typical for C=N double bonds. The distances between the methyl-ene-bridge C atom and the linked tetra-hydro-pyrimidinium N atom are 1.457?(3) and 1.465?(3)?Å, values typical for C-N single bonds. The mol-ecules co-crystallized with H2O and EtOH mol-ecules from the solvent. In the crystal, there is a zigzag chain along [010] of water mol-ecules linked by one of the Br(-) anions via O-H?Br hydrogen bonds. The second Br(-) anion is hydrogen bonded (O-H?Br) to the ethanol solvent mol-ecule. There are also a number of C-H?Br and C-H?O hydrogen bonds present, leading to the formation of a two-dimensional network lying parallel to the bc plane.

| S-EPMC3884396 | biostudies-literature

2-(4-Amino-phen-yl)-3,4,5,6-tetra-hydro-pyrimidin-1-ium chloride.

Project description:In the title compound, C(10)H(14)N(3) (+)·Cl(-), the tetra-hydro-pyridinium ring of the cation, which adopts a slightly distorted envelope conformation, is disordered over two orientations with an occupancy ratio of 0.653 (5):0.347 (5). The amidinium fragment of the major conformer is twisted relative to the benzene ring by 22.5 (6)° and the two C-N bond lengths of this fragment are similar [1.3228 (16) and 1.319 (2) Å]. In the crystal, the chloride anions are involved in three N-H⋯Cl hydrogen bonds, which link the components into a two-dimensional hydrogen-bonded network parallel to (010).

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1,3-Bis[(5-amino-furan-2-yl)meth-yl]-3,4,5,6-tetra-hydro-pyrimidin-1-ium hexa-fluoro-phosphate.

Project description:The asymmetric unit of the title salt, C16H21N2O2 (+)·PF6 (-), contains half of the whole ion pair, which has crystallographic mirror symmetry. Two F atoms related by the mirror plane are disordered over two sites of equal occupancy. The dihedral angle between the central ring and the furan ring is 59.3 ()°. In the crystal, the anions and cations are linked through C-H⋯F inter-actions, forming a three-dimensional network.

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{6-[2,5-Bis(chloro-meth-yl)-3,4-dihydroxy-tetra-hydro-furan-2-yl-oxy]-3-chloro-4,5-dihydr-oxy-3,4,5,6-tetra-hydro-2H-pyran-2-yl}methyl acetate dihydrate.

Project description:The title compound, C(14)H(21)Cl(3)O(9)·2H(2)O, is a disaccharide constructed from a galactose and a fructose. In the mol-ecular structure, the tetra-hydro-furan five-membered ring and tetra-hydro-pyran six-membered ring assume envelope and chair conformations, respectively. An extensive O-H?O hydrogen-bonding network occurs in the crystal structure.

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Low-temperature redetermination of 3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one.

Project description:The low-temperature structure of the title compound, C(4)H(8)N(2)O, is ordered, whereas the central methyl-ene groups is disordered in the reported room-temperature structure. The molecule lies across a mirror plane; adjacent mol-ecules are linked by an N-H⋯O hydrogen bond into a chain.

| S-EPMC2961143 | biostudies-literature

Crystal structure of 3-mesityl-1-[(pyridin-2-yl)meth-yl]-3,4,5,6-tetra-hydro-pyrim-idin-1-ium bromide monohydrate.

Project description:In the title hydrated salt, C19H24N3 (+)·Br(-)·H2O, the values of the N-C bond lengths within the tetra-hydro-pyrimidinium ring indicate delocalization of the N=C double bond. In the cation, the dihedral angle formed by the pyridine and benzene rings is 14.97 (12)°. In the crystal, ions and water mol-ecules are linked by O-H⋯Br, O-H⋯N, C-H⋯Br and C-H⋯O hydrogen bonds into chains running parallel to the b axis.

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