Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ACCESS DATA

Json Xml

Publications

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.

| 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

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

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.

| S-EPMC2967995 | biostudies-literature

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).

| S-EPMC3344492 | biostudies-literature

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

{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.

| S-EPMC2980221 | biostudies-literature

Crystal structure of 2-di-methyl-amino-1-eth-oxy-carbonyl-3-methyl-3,4,5,6-tetra-hydro-pyrimidin-1-ium tetra-phenyl-borate.

Project description:The asymmetric unit of the title salt, C10H20N3O2 (+)·C24H20B(-), contains two cations and two tetra-phenyl-borate ions. The C-N bond lengths in the central CN3 unit of the guanidinium ions range between 1.323?(2) and 1.381?(2)?Å, indicating partial double-bond character. The central C atoms are bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN3 plane. The cationic six-membered rings are nonplanar, the dihedral angles between the N/C/N and C/C/C planes ranging from 45.8?(1) to 53.6?(1)°. In the crystal, C-H?? inter-actions are present between the guanidinium H atoms and the phenyl rings of the tetra-phenyl-borate ions. The phenyl rings form aromatic pockets, in which the guanidinium ions are embedded.

| S-EPMC4645042 | 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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data