Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N,N-Diethyl-anilinium 5-(5-chloro-2,4-dinitro-phen-yl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

ABSTRACT: In the anion of the title salt, C10H16N(+)·C10H4ClN4O7(-) [trivial name = N,N-diethyl-anilinium 5-(3-chloro-4,6,-dinitro-phen-yl)barbiturate], the dihedral angle between the benzene and pyrimidine rings is 45.49?(6)°. The mean plane of the nitro group, which is ortho-substituted with respect to the pyrimidine ring, is twisted by 41.57?(13)° from the benzene ring, while the mean plane of the nitro group, which is para-substituted, is twisted by 14.41?(12)° from this ring. In the crystal, N-H?O hydrogen bonds link cations and anions into chains along [1-10]. Within the chains, inversion-related anionic barbiturate anions form R2(2)(8) ring motifs.

SUBMITTER: Babykala R

PROVIDER: S-EPMC3588430 | biostudies-literature | 2013 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N,N-Diethyl-anilinium 5-(5-chloro-2,4-dinitro-phen-yl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

Babykala R R Kalaivani D D

Acta crystallographica. Section E, Structure reports online 20130220 Pt 3

In the anion of the title salt, C10H16N(+)·C10H4ClN4O7(-) [trivial name = N,N-diethyl-anilinium 5-(3-chloro-4,6,-dinitro-phen-yl)barbiturate], the dihedral angle between the benzene and pyrimidine rings is 45.49 (6)°. The mean plane of the nitro group, which is ortho-substituted with respect to the pyrimidine ring, is twisted by 41.57 (13)° from the benzene ring, while the mean plane of the nitro group, which is para-substituted, is twisted by 14.41 (12)° from this ring. In the crystal, N-H⋯O hy ...[more]

PMID: 23476581

Similar Datasets

N,N-Diethyl-anilinium 5-(2,4-dinitro-phen-yl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

Project description:The asymmetric unit of the title mol-ecular salt, C10H16N(+)·C10H5N4O7(-) (trivial name: N,N-diethyl-anilinium 2,4-dinitro-phenyl-barbiturate), comprises two anion-cation units. In the anions, the dinitro-phenyl ring and the mean plane of the barbiturate ring [planar to within 0.011?(2) and 0.023?(2)?Å in the two anions] are inclined to one another by 41.47?(9) and 45.12?(9)°. In the crystal, the anions are linked via strong N-H?O hydrogen bonds, forming chains propagating along [10-1]. Within the chains, adjacent inversion-related anionic barbiturate entities are joined through R2(2)(8) ring motifs. The cations are linked to the chains via N-H?O hydrogen bonds. The chains are linked via a number of C-H?O inter-actions, forming a three-dimensional structure.

| S-EPMC3588294 | biostudies-literature

Trimethyl-ammonium 5-(2,4-dinitro-phenyl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate 0.125-hydrate.

Project description:The asymmetric unit of the title salt C3H10N(+)·C10H5N4O7 (-)·0.125H2O [trivial name: trimethyl-ammonium 5-(2,4-dinitro-phen-yl)barbiturate 0.125-hydrate], contains two independent cations, two independent anions and a 0.25-occupancy solvent water mol-ecule. In one of the cations, the C atoms are disordered over two sets of sites with refined occupancies of 0.538?(8) and 0.462?(8). In the anions, the dihedral angles between the pyrimidine and benzene rings are 42.77?(6) and 46.55?(7)°. In the crystal, N-H?O hydrogen bonds connect anions and cations into chains along [010]. Within these chains, R 2 (2)(8) ring motifs are formed by inversion-related barbiturate anions. The H atoms of the partial occupancy water mol-ecule were not located nor included in the refinement.

| S-EPMC3629635 | biostudies-literature

N,N-Diethyl-2-hy-droxy-ethanaminium 5-(5-chloro-2,4-dinitro-phen-yl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate hemihydrate.

Project description:The asymmetric unit of the title salt, C(6)H(16)NO(+)·C(10)H(4)ClN(4)O(7) (-)·0.5H(2)O, contains two cations, two anions and one water mol-ecule. In one independent anion, one nitro group is rotationally disordered over two orientations in a 0.657?(8):0.343?(8) ratio. In the crystal, inter-molecular N-H?O and O-H?O hydrogen bonds link all the components into ribbons extending along [100].

| S-EPMC3275279 | biostudies-other

N,N-Diethyl-2-hy-droxy-ethanaminium 2,6-dioxo-5-(2,4,6-trinitro-phen-yl)-1,2,3,6-tetra-hydro-pyrimidin-4-olate dihydrate.

Project description:In the title mol-ecular salt, C(6)H(16)NO(+)·C(10)H(4)N(5)O(9) (-)·2H(2)O, which crystallizes as a dihydrate, O-H?O hydrogen bonds link the barbiturate anion, the ethanaminium cation and the water mol-ecules of crystallization. The dihedral angle between the rings in the anion is 43.71?(8)°. In the crystal, an R(2) (2)(8) ring motif hydrogen-bonding pattern is also found involving inversion-related barbiturate rings with N-H?O hydrogen bonds. As a result of the various hydrogen bonds an infinite two-dimensional network, propagating in (10[Formula: see text]), is formed.

| S-EPMC3120611 | biostudies-literature

2-Amino-pyridinium 5-(5-chloro-2,4-dinitro-phen-yl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-6-olate.

Project description:In the title mol-ecular salt, C(5)H(7)N(2) (+)·C(12)H(8)ClN(4)O(7) (-), the dihedral angle between the aromatic rings of the anion is 51.88?(6)°. One of the nitro groups is disordered over two orientations in a 0.710?(6):0.290?(6) ratio. In the crystal, the cations and anions are linked by N-H?O hydrogen bonds, generating infinite ribbons extending along [100] which incorporate R(4) (4)(22) ring motifs. Weak C-H?O inter-actions also occur.

| S-EPMC3239101 | biostudies-literature

Isoquinolinium 5-(2,4-di-nitro-phen-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation.

Project description:The asymmetric unit of the title salt C9H8N(+)·C12H9N4O7 (-), which exhibits anti-convulsant and hypnotic activities, comprises one anion and one cation inter-acting via an N-H⋯O hydrogen bond. In the anion, the six-membered rings are inclined each to other at 42.78 (9)°. The nitro groups in the 2,4-di-nitro-phenyl fragment attached to the aromatic ring in the para and ortho positions are twisted from its plane by 3.1 (2) and 45.5 (2)°, respectively. In the crystal, weak C-H⋯O hydrogen bonds consolidate the crystal packing. The Hirshfeld surface analysis revealed that O⋯H/H⋯O inter-molecular contacts predominate in the crystal packing.

| S-EPMC4910318 | biostudies-literature

N,N-Diethyl-anilinium 2,4-dioxo-5-(2,4,6-trinitro-phen-yl)-1,2,3,4-tetra-hydro-pyrimi-din-6-olate.

Project description:In the crystal structure of the title mol-ecular salt, C(10)H(16)N(+)·C(10)H(4)N(5)O(9) (-), the components are linked through a N-H?O hydrogen bonds. R(2) (2)(8) ring motifs are formed between inversion-related barbiturate residues. Two intra-moleculer N-H?O hydrogen bonds are observed in the anion. The dihedral angle between 2,4,6-trinitro-phenyl and barbiturate rings is 53.6?(2)°. The N,N-diethyl-amine substituent is disordered and was modeled as two geometrically equivalent conformers with occupancies of 0.737?(2) and 0.273?(2).

| S-EPMC3239082 | biostudies-literature

Trimethyl-ammonium 2,6-dioxo-5-(2,4,6-trinitro-phen-yl)-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

Project description:IN THE TITLE BARBITURATE SALT (TRIVIAL NAME: trimethyl-ammonium 2,4,6-trinitro-phenyl-barbiturate), C(3)H(10)N(+)·C(10)H(4)N(5)O(9) (-), the asymmetric unit contains two sets of anion-cation moieties. The dihedral angle between the rings in the anions are 44.0?(3) and 45.7?(3)°. Adjacent anions are connected into ribbons along [100] through R(2) (2)(8) ring motifs formed by N-H?O hydrogen bonds involving the barbiturate rings. Attached to both sides of these ribbons via N-H?O hydrogen bonds are the trimethyl-ammonium cations. C-H?O hydrogen bonds are also observed.

| S-EPMC3254393 | biostudies-other

Crystal structure of tri-methyl-ammonium 5-(2,4-di-nitro-phen-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

Project description:The asymmetric unit of the title mol-ecular salt, C3H10N(+)·C12H9N4O7 (-) [alternative name: tri-methyl-ammonium 5-(2,4-di-nitro-phen-yl)-1,3-dimethyl barbiturate], contains one anion and two half-occupancy cations. The cations are disordered about inversion centres. The tetra-hydro-pyrimidine ring is essentially planar [maximum deviation = 0.007?(2)?Å] and forms a dihedral angle of 41.12?(6)° with the plane of the benzene ring. In the crystal, N-H?O hydrogen bonds link the cations to the anions.

| S-EPMC4257181 | biostudies-other

Crystal structure and biological evaluation of 4-methyl-morpholin-4-ium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-tri-nitro-phen-yl)-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

Project description:The title mol-ecular salt, C5H12NO(+)·C12H8N5O9 (-) [common name: 4-methyl-morpholin-4-ium 1,3-dimethyl-5-(2,4,6-tri-nitro-phen-yl)barbiturate], possesses noticeable anti-convulsant and hypnotic activity. In the anion, the 1,3-di-methyl-barbituric acid ring and the symmetrically substituted tri-nitro-phenyl ring, linked via a C-C bond, are not coplanar but subtend an angle of 44.88?(7)°. The six-membered ring of the 4-methyl-morpholin-4-ium cation has a chair conformation. In the crystal, the cation and anion are linked via an N-H?O hydrogen bond. The cation-anion units are linked by a number of C-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC4459352 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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