Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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).

SUBMITTER: Buvaneswari M

PROVIDER: S-EPMC3239082 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Buvaneswari Manickam M Kalaivani Doraisamyraja D

Acta crystallographica. Section E, Structure reports online 20111130 Pt 12

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 o ...[more]

PMID: 22199930

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

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

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

Project description: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.

| S-EPMC3588430 | 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

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

N,N-Dimethyl-anilinium 2,4,6-trinitro-phenolate.

Project description:In the title compound, C(8)H(12)N(+)·C(6)H(2)N(3)O(7) (-), there are N-H?O and C-H?O inter-actions which generate R(2) (1)(5), R(2) (1)(6) and R(1) (2)(6) ring motifs. The supra-molecular aggregation is completed by the presence of edge-to-face and offset face-to-face ?-? inter-actions with centroid-centroid distances of 3.673 and 3.697?Å, respectively.

| S-EPMC2968034 | biostudies-literature

1,3,7-Trimethyl-2,4-dioxo-1,2,3,4-tetra-hydro-pteridine-6-carboxylic acid hemihydrate.

Project description:In the title compound, C(10)H(10)N(4)O(4)·0.5H(2)O, the two rings of the pteridine system are nearly coplanar [dihedral angle = 4.25?(9)°]. The atoms of the carboxyl group are also coplanar with the pteridine unit [r.m.s. deviation from the mean plane of the pteridine skeleton = 0.092?(2)?Å]. In the crystal, the presence of the water molecule of crystallization (O atom site symmetry 2) leads to a hydrogen-bonding pattern different from the one shown by many carboxylic acid compounds (dimers formed through O-H?O hydrogen bonds between neighbouring carboxyl groups): in the present structure, the water mol-ecule, which lies on a binary axis, acts as a bridge between two mol-ecules, forming a hydrogen-bonded dimer. In addition to the hydrogen bonds, there are ?-? ring stacking inter-actions involving the pyrimidine and pyrazine rings [centroid-centroid distance = 3.689?(1)Å], and two different pyrazine rings [centroid-centroid distance = 3.470?(1)Å]. Finally, there is a C-O?? contact involving a carboxyl-ate C-O and the pyrimidine ring with a short O?Cg distance of 2.738?(2)?Å.

| S-EPMC2983745 | biostudies-literature

2,4-Dioxo-1-(prop-2-yn-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carbaldehyde.

Project description:In the crystal structure of the title compound, C(8)H(6)N(2)O(3), the mol-ecules are linked by a pairs of inter-molecular N-H?O hydrogen bonds, forming inversion dimers. The aldehyde group is in the same plane as the pyrimidine ring [with a maximum deviation of 0.083?(2)?Å for the O atom), and the linear propargyl group [C-C-C = 178.99?(19)°] makes a dihedral angle of 74.36?(13)° with the ring.

| S-EPMC3200754 | 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

2-Meth-oxy-anilinium 3-hy-droxy-2,4,6-trinitro-phenolate.

Project description:The cation and anion of the title mol-ecular salt, C(7)H(10)NO(+)·C(6)H(2)N(3)O(8) (-), are linked via an N-H?O hydrogen bond. An intra-molecular O-H?O hydrogen bond is also found in the anion. In the crystal, the anions self-assemble via O-H?O hydrogen bonds, forming a C(9) supra-molecular chain the b axis. Further inter-molecular N-H?O inter-actions also occur.

| S-EPMC3052155 | 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