Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

A new polymorph of 5-nitro-uracil monohydrate.

ABSTRACT: In the title compound, C(4)H(3)N(3)O(4)·H(2)O, mol-ecules of 5-nitro--uracil are hydrogen bonded in pairs across crystallographic centers of symmetry. The resulting dimers are also hydrogen bonded to the water mol-ecules, forming a three-dimensional network. The pyrimidine ring is almost planar (with a maximum deviation of 0.0156?(9)?Å for the one of the N atoms) and the nitro group is rotated by 12.4?(1)° out of the uracil plane, while in the other polymorph the value for the same angle is 5°.

SUBMITTER: Pereira Silva PS

PROVIDER: S-EPMC2961351 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

A new polymorph of 5-nitro-uracil monohydrate.

Pereira Silva P S PS Domingos S R SR Ramos Silva M M Paixão J A JA Matos Beja A A

Acta crystallographica. Section E, Structure reports online 20080517 Pt 6

In the title compound, C(4)H(3)N(3)O(4)·H(2)O, mol-ecules of 5-nitro--uracil are hydrogen bonded in pairs across crystallographic centers of symmetry. The resulting dimers are also hydrogen bonded to the water mol-ecules, forming a three-dimensional network. The pyrimidine ring is almost planar (with a maximum deviation of 0.0156 (9) Å for the one of the N atoms) and the nitro group is rotated by 12.4 (1)° out of the uracil plane, while in the other polymorph the value for the same angle is 5°. ...[more]

PMID: 21202606

Similar Datasets

Crystal structure of 2,4-di-nitro-phenyl 4-methyl-benzene-sulfonate: a new polymorph.

Project description:The title compound, C13H10N2O7S, was synthesized via a nucleophilic substitution reaction between 2,4-di-nitro-phenol and p-toluene-sulfonyl chloride. This crystal structure is a polymorph of CSD entry WUVYUH [Vembu et al. (2003). Acta Cryst, E59, o378-380]. The aromatic substituents on the sulfonate group are oriented gauche to one another with a C-O-S-C torsion angle of -62.0 (3)°. The supra-molecular features that contribute to the crystal stability are offset π-π [centroid-centroid distance = 3.729 (2) Å] and multiple C-H⋯O inter-actions.

| S-EPMC4555369 | biostudies-literature

4-Nitro-anilinium triiodide monohydrate.

Project description:In the title compound, C(6)H(7)N(2)O(2) (+)·I(3) (-)·H(2)O, the triiodide anions form two-dimensional sheets along the a and c axes. These sheets are separated by the 4-nitro-anilinium cations and water mol-ecules, which form part of an extended hydrogen-bonded chain with the triiodide along the c axis, represented by the graph set C(3) (3)(14). The second important hydrogen-bonding inter-action is between the nitro group, the water mol-ecule and the anilinium group, which forms an R(2) (2)(6) ring and may be the reason for the deviation of the torsion angle between the benzene ring and the nitro group from 180 to 163.2?(4)°. These two strong hydrogen-bonding inter-actions also cause the benzene rings to pack off-centre from one another, with an edge-on-edge ?-? stacking distance of 3.634?(6)?Å and a centroid-centroid separation of 4.843?(2)?Å.

| S-EPMC2979194 | biostudies-literature

1-Nitro-4-(4-nitro-phen-oxy)benzene: a second monoclinic polymorph.

Project description:In the title compound, C12H8N2O5, the aromatic rings are inclined to one another by 56.14?(7)°. The nitro groups are inclined by to the benzene rings to which they are attached by 3.86?(17) and 9.65?(15)°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming a three-dimensional structure. The title compound is a new monoclinic polymorph, crystallizing in space group P21/c. The first polymorph crystallized in space group C2/c and the mol-ecule possesses twofold rotation symmetry. Two low-temperature structures of this polymorph (150?K and 100?K, respectively) have been reported [Meciarova et al. (2004). Private Communication (refcode IXOGAD). CCDC, Cambridge, England, and Dey & Desiraju (2005). Chem. Commun. pp. 2486-2488].

| S-EPMC3885027 | biostudies-literature

A triclinic polymorph of 3-nitro-anilinium chloride.

Project description:The asymmetric unit of the title compound, C(6)H(7)N(2)O(2) (+)·Cl(-), contains two independent ion pairs. A monoclinic form of the title compound with only one ion pair in the asymmetric unit has been reported previously [Ploug-Sørensen & Andersen (1986). Acta Cryst. C42, 1813-1815]. In the crystal of the title compound, the components are linked into layers parallel to (001) by inter-molecular N-H?Cl hydrogen bonds, with alternating hydro-philic and hydro-phobic regions.

| S-EPMC3213565 | biostudies-literature

2-Amino-4-nitro-phenol monohydrate.

Project description:The title compound, C(6)H(6)N(2)O(3)·H(2)O, crystallizes with two formula units in the asymmetric unit. The mol-ecules are essentially planar with the nitro groups twisted slightly out of the ring planes [maximum deviations from the ring plane of 0.13?(2) and 0.22?(2)?Å in the two mol-ecules]. The respective O-N-C-C torsion angles are 6.0?(4) and 12.5?(4)°. In the crystal structure, mol-ecules are linked by inter-molecular N-H?O, C-H?O, O-H?O and O-H?N inter-actions into a three-dimensional network.

| S-EPMC2983309 | biostudies-literature

4-Nitro-phenyl-hydrazinium picrate monohydrate.

Project description:In the crystal structure of the title compound, C6H8N3O2 (+)·C6H2N3O7 (-)·H2O, N-H?O and O-H?O hydrogen bonds link the components into a two-dimensional network parallel to (010). In addition, there are pairs of weak inversion-related C-H?O hydrogen bonds within the two-dimensional network. The three nitro groups are twisted by 1.6?(3), 7.8?(3) and 12.1?(3)° from the ring plane in the anion, while in the cation, the nitro group makes a dihedral angle of 4.6?(2)° with the ring.

| S-EPMC3914065 | biostudies-literature

1-Piperonylpiperazinium 4-nitro-benzoate monohydrate.

Project description:IN THE TITLE HYDRATED SALT [SYSTEMATIC NAME: 1-(1,3-benzodioxol-5-ylmeth-yl)piperazin-1-ium 4-nitro-benzoate monohydrate], C12H17N2O2 (+)·C7H4NO4 (-)·H2O, the piperazinium ring of the cation adopts a slightly distorted chair conformation. The piperonyl and piperazine rings are rotated with respect to each other with an N-C-C-C torsion angle of 45.6 (2)°. In the anion, the nitro group is almost coplanar with the adjacent benzene ring, forming a dihedral angle of only 3.9 (4)°. In the crystal, the cations, anions and water mol-ecules are linked through N-H⋯O and O-H⋯O hydrogen bonds into chains along the a axis. In addition, weaker inter-molecular C-H⋯O inter-actions are also observed within the chains. The anions form centrosymmetric couples through π-stacking inter-actions, with an inter-centroid distance of 3.681 (4) Å between the benzene rings.

| S-EPMC3998489 | biostudies-literature

2-Methyl-5-nitro-1H-benzimidazole monohydrate.

Project description:In the title compound, C(8)H(7)N(3)O(2)·H(2)O, the 2-methyl-5-nitro-1H-benzimidazole mol-ecule, excluding the methyl H atoms, is approximately planar, with a maximum deviation of 0.137?(1)?Å. The crystal structure is stabilized by water mol-ecules via N-H?O(water), O(water)-H?O and O(water)-H?N hydrogen bonds, forming sheets parallel to the (100) plane. A short inter-molecular contact between the benzene and imidazole rings, with a centroid-centroid distance of 3.6419?(10)?Å, indicates a ?-? inter-action.

| S-EPMC3120310 | biostudies-literature

N-Benzoyl-4-nitro-benzene-sulfonamide monohydrate.

Project description:In the title compound, C(13)H(10)N(2)O(5)S·H(2)O, the dihedral angle between the sulfonyl and benzoyl benzene rings is 83.4?(1)°. In the crystal, the water mol-ecule forms four hydrogen bonds with three different mol-ecules of N-benzoyl-4-nitro-benzene-sulfonamide. One of the H atoms of H(2)O forms a bifurcated hydrogen bond with a sulfonyl and the carbonyl O atoms. Mol-ecules are linked into a three-dimensional network by N-H?O and O-H?O hydrogen bonds.

| S-EPMC3254351 | biostudies-literature

Crystal structure of a new monoclinic polymorph of N-(4-methyl-phen-yl)-3-nitro-pyridin-2-amine.

Project description:The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, with Z' = 4) of the previously reported monoclinic (P21/c, with Z' = 2) form [Akhmad Aznan et al. (2010 ?). Acta Cryst. E66, o2400]. Four independent mol-ecules comprise the asymmetric unit, which have the common features of a syn disposition of the pyridine N atom and the toluene ring, and an intra-molecular amine-nitro N-H?O hydrogen bond. The differences between mol-ecules relate to the dihedral angles between the rings which range from 2.92?(19) to 26.24?(19)°. The geometry-optimized structure [B3LYP level of theory and 6-311?g+(d,p) basis set] has the same features except that the entire mol-ecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C-H?O, C-H??, nitro-N-O?? and ?-? inter-actions [inter-centroid distances = 3.649?(2)-3.916?(2)?Å].

| S-EPMC4158497 | 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