Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Pyridinium 5-nitro-thio-phene-2-carboxyl-ate.

ABSTRACT: The anion of the title compound, C(5)H(6)N(+)·C(5)H(2)NO(4)S(-), is approximately planar, with the carboxyl-ate and nitro group planes forming dihedral angles of 7.5?(3) and 3.5?(3)°, respectively, with the thio-phene ring. In the crystal structure, the cations and anions are linked into a two-dimensional network parallel to (011) by N-H?O and C-H?O hydrogen bonds.

SUBMITTER: Yang XY

PROVIDER: S-EPMC2979441 | biostudies-literature | 2010 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Pyridinium 5-nitro-thio-phene-2-carboxyl-ate.

Yang Xiao-Yan XY Xu Ning N Liu Shan S

Acta crystallographica. Section E, Structure reports online 20100508 Pt 6

The anion of the title compound, C(5)H(6)N(+)·C(5)H(2)NO(4)S(-), is approximately planar, with the carboxyl-ate and nitro group planes forming dihedral angles of 7.5 (3) and 3.5 (3)°, respectively, with the thio-phene ring. In the crystal structure, the cations and anions are linked into a two-dimensional network parallel to (011) by N-H⋯O and C-H⋯O hydrogen bonds. ...[more]

PMID: 21579385

Similar Datasets

Ethyl 2-amino-4,5-dimethyl-thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(9)H(13)NO(2)S, the mean planes of thio-phene ring [maximum deviation = 0.0042 (10) Å] and eth-oxy-carbonyl group [0.0242 (15) Å] are almost coplanar [dihedral angle between them = 0.68 (11)°]. The H atoms of the two methyl groups attached to the thio-phene ring are each disordered over two orientations with site-occupancy ratios of 0.77 (4):0.23 (4) and 0.84 (4):0.16 (4). An intra-molecular N-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into an infinite wave-like chain running parallel to the b-axis direction. The crystal structure also features C-H⋯π inter-actions.

| S-EPMC3393923 | biostudies-literature

Ethyl 3-amino-5-anilino-4-cyano-thio-phene-2-carboxyl-ate.

Project description:In the title compound, C14H13N3O2S, the dihedral angle between the thio-phene and phenyl rings is 24.95?(8)°. The mol-ecular structure is consolidated by intra-molecular N-H?O and C-H?S inter-actions. The crystal structure features N-H?N and N-H?O hydrogen bonds forming centrosymmetric R 2 (2)(12) dimers, which are linked into a two-dimensional network parallel to (011) with an S(6)R 2 (2) S(6) motif. In addition, ?-? stacking inter-actions [centroid-centroid distance = 3.7013?(12)?Å] occur between the thio-phene and phenyl rings of adjacent mol-ecules.

| S-EPMC3793747 | biostudies-literature

Ethyl 5-acetyl-2-amino-4-methyl-thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(10)H(13)NO(3)S, prepared in a one-pot reaction, the mol-ecular conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond. The packing is consolidated by further N-H⋯O links. The H atoms of two of the methyl groups are disordered over two sets of sites with equal occupancies.

| S-EPMC2961554 | biostudies-literature

Ethyl 2-(3-phenyl-thio-ureido)-5,6-di-hydro-4H-cyclo-penta-[b]thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(17)H(18)N(2)O(2)S(2), the angle between the mean plane defined by the atoms of the 5,6-dihydro-4H-cyclo-penta-[b]thio-phene moiety (r.m.s. deviation = 0.19 Å) and the phenyl ring is 72.8°(2). The mol-ecular conformation is stabilized by an intra-molecular N-H⋯O inter-action, which generates an S(6) ring motif. In the crystal, pairs of N-H⋯S hydrogen bonds link the mol-ecules to form inversion dimers with an R(2) (2)(8) ring motif.

| S-EPMC3414293 | biostudies-literature

Crystal structure of 2-amino-4,6-di-meth-oxy-pyrimidinium thio-phene-2-carboxyl-ate.

Project description:In the title salt, C6H10N3O2 (+)·C5H3O2S(-), the 2-amino-4,6-di-meth-oxy-pyrimidinium cation inter-acts with the carboxyl-ate group of the thio-phene-2-carboxyl-ate anion through a pair of N-H⋯O hydrogen bonds, forming an R 2 (2)(8) ring motif. These motifs are centrosymmetrically paired via N-H⋯O hydrogen bonds, forming a complementary DDAA array. The separate DDAA arrays are linked by π-π stacking inter-actions between the pyrimidine rings, as well as by a number of weak C-H⋯O and N-H⋯O inter-actions. In the anion, the dihedral angle between the ring plane and the CO2 group is 11.60 (3)°. In the cation, the C atoms of methoxy groups deviate from the ring plane by 0.433 (10) Å.

| S-EPMC4518905 | biostudies-literature

2-Iodo-5-nitro-thio-phene.

Project description:The title compound, C(4)H(2)INO(2)S, was synthesized by nitration of iodo-thio-phene with acetyl nitrate. The molecule is essentially planar, withthe nitro group tilted by 1.78?(19)° and the iodine atom displaced by 0.0233?(2)?Å with respect to the thiophene ring. In the crystal structure, adjacent mol-ecules are linked through weak I?O inter-actions [3.039?(2)Å], forming chains extending along the b axis.

| S-EPMC2979622 | biostudies-literature

Ethyl 4-acetyl-5-anilino-3-methyl-thio-phene-2-carboxyl-ate.

Project description:In the title compound, C16H17NO3S, a thio-phene derivative with amino phenyl, acetyl, methyl and ethyl carboxyl susbtituents attached to a central thio-phene ring, the phenyl and thio-phene rings form a dihedral angle of 36.92?(9)?Å. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond, which forms an S(6) ring motif.

| S-EPMC3772481 | biostudies-other

(E)-Ethyl 2-anilino-5-[3-(dimethyl-amino)-acrylo-yl]-4-phenyl-thio-phene-3-carboxyl-ate.

Project description:In the title compound, C24H24N2O3S, the phenyl rings form dihedral angles of 55.65?(11) and 79.60?(11)° with the plane of the thio-phene ring. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond, generating an S(6) ring motif. In the crystal, centrosymmetrically related mol-ecules are linked into dimers by two pairs of C-H?O inter-actions.

| S-EPMC3588423 | biostudies-literature

Diethyl 2-amino-5-[(E)-(furan-2-yl-methyl-idene)amino]-thio-phene-3,4-di-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(15)H(16)N(2)O(5)S, the azomethine adopts the E configuration. The two heterocyclic rings adopt an anti-periplanar orientation. The mean planes of the thio-phene and furan rings are twisted by 2.51?(4)°. The crystal structure exhibits inter-molecular N-H?O hydrogen bonding. ?-? stacking is also observed, the centroid-to-centroid distance being 3.770?(4)?Å.

| S-EPMC3009046 | biostudies-literature

Crystal structure of 4-amino-5-chloro-2,6-di-methyl-pyrimidinium thio-phene-2,5-di-carboxyl-ate.

Project description:In the title salt, C6H9ClN3 (+)·C6H3O4S(-), the cations and anions are linked via O-H⋯O and N-H⋯O hydrogen bonds, forming R 6 (6)(37) ring motifs that are inter-connected with each other, producing sheets. Separate parallel inversion-related sheets are linked through N-H⋯N and π-π stacking inter-actions [centroid-centroid distance = 3.5414 (13) Å], forming double layers parallel to (101). Weak C-H⋯O and C-H⋯S hydrogen bonds, as well as C-H⋯π inter-actions, connect the double layers into a three-dimensional network.

| S-EPMC4992934 | 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