Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 3-{[(3-methyl-anilino)(1H-1,2,4-triazol-1-yl)methyl-idene]amino}-1-benzofuran-2-carboxyl-ate.

ABSTRACT: The crystal structure of the title compound, C(21)H(19)N(5)O(3), is stabilized by inter-molecular N-H⋯N and C-H⋯O hydrogen bonds. The mol-ecule contains a planar [maximum deviations = -0.026 (1) and 0.027 (2) Å] benzofuran ring system, which forms dihedral angles of 78.75 (8) and 39.78 (7)° with the benzene and triazole rings, respectively.

SUBMITTER: Gao HT

PROVIDER: S-EPMC3008986 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate hemihydrate.

Project description:The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, comprises two whole mol-ecules of 5-amino-1H-1,2,4-triazole-3-carb-oxy-lic acid in its zwitterionic form (proton transfer occurs from the carb-oxy-lic acid group to the N hetero-atom at position 1), plus one water mol-ecule of crystallization. The organic moieties are disposed into supra-molecular layers linked by N-H?O and N-H?N hydrogen bonds parallel to the bc plane. Additional O-H?O and N-H?O hydrogen bonds involving the water mol-ecules and the organic mol-ecules lead to the formation of double-deck supra-molecular arrangements which are inter-connected along the a axis via ?-? stacking [centroid-centroid distance = 3.507?(3)?Å].

| S-EPMC3213518 | biostudies-literature

Ethyl 4-{[3-(adamantan-1-yl)-4-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl]meth-yl}piperazine-1-carboxyl-ate.

Project description:The title mol-ecule, C(26)H(35)N(5)O(2)S, displays a chair-shaped piperazine ring, as well as a planar triazole ring whose phenyl substituent is perpendicular to the mean plane of the five-membered ring [dihedral angle = 90.00?(13)°]. The methyl-ene substituent on the piperazine ring occupies an equatorial site. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure. The crystal studied was a non-merohedral twin, with a 33.9?(3)% minor component.

| S-EPMC3275271 | biostudies-literature

Ethyl 4-anilino-2-methyl-5-oxo-1-phenyl-2,5-di-hydro-1H-pyrrole-2-carboxyl-ate.

Project description:In the title compound, C20H20N2O3, the central 2,5-di-hydro-1H-pyrrole ring [r.m.s. deviation = 0.014?(1)?Å] is oriented at dihedral angles of 77.81?(6) and 25.33?(6)°, respectively, to the attached phenyl ring and the aniline phenyl ring. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, mol-ecules are linked through pairs of N-H?O hydrogen bonds, forming inversion dimers with an R 2 (2)(10) ring motif. Two weak C-H?? inter-actions are also observed.

| S-EPMC3885035 | biostudies-literature

N-[(Z)-(1-Methyl-1H-pyrrol-2-yl)methyl-idene]-1H-1,2,4-triazol-5-amine.

Project description:In the title compound, C(8)H(9)N(5), a Schiff base derived from N-methyl-pyrrole-2-carbaldehyde and 3-amino-1,2,4-triazole, the C=N double bond linking the two aromatic rings has a Z conformation. The two rings are twisted by 24.20 (5)°. A chain motif results from N-H⋯N hydrogen bonding.

| S-EPMC2967972 | biostudies-literature

Bis(5-amino-3-carb-oxy-1H-1,2,4-triazol-4-ium) dihydrogenphosphate nitrate 5-amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate.

Project description:In the title compound, 2C(3)H(5)N(4)O(2) (+)·H(2)PO(4) (-)·NO(3) (-)·C(3)H(4)N(4)O(2), three independent 5-amino-1H-1,2,4-triazol-3-carb-oxy-lic acid moieties are observed. Two are in the form of cations, while the third is in the zwitterionic form. The triazole rings in the two cations are almost coplanar, making an angle of 4.11?(7)°. Layers parallel to the (20-1) plane, resulting from hydrogen bonding of the organic mol-ecules and the nitrate anions, are linked via H(2)PO(4) (-) infinite zigzag chains running parallel to the c axis. The crystal studied was an inversion twin, with refined components of 0.33?(7) and 0.67?(7).

| S-EPMC3344471 | biostudies-literature

Ethyl 5-{[(E)-2-(isonicotinoyl)hydrazinyl-idene]methyl}-3,4-dimethyl-1H-pyrrole-2-carboxyl-ate dihydrate.

Project description:In the title compound, C(16)H(18)N(4)O(3)·2H(2)O, the dihedral angle between the pyrrole and pyridine rings in the hydrazone mol-ecule is 7.12?(3)°. In the crystal structure, inter-molecular N-H?O, O-H?N and O-H?O hydrogen bonds link the hydrazone and water mol-ecules into double layers parallel to (101). The crystal packing exhibits weak ?-? inter-actions between the pyrrole and pyridine rings of neighbouring hydrazone mol-ecules [centroid-centroid distance = 3.777?(3)?Å]. The crystal studied was a non-merohedral twin, the refined ratio of twin domains being 0.73?(3):0.27?(3).

| S-EPMC3120595 | biostudies-literature

(1-Phenyl-1H-1,2,3-triazol-4-yl)methyl pyridine-3-carboxyl-ate.

Project description:In the title compound, C(15)H(12)N(4)O(2), the dihedral angle between the planes of the nicotino-yloxy fragment and triazole ring is 88.61?(5)°. The dihedral angle between the planes of triazole and benzene rings is 16.54?(11)°. The crystal structure is stabilized by inter-molecular C-H?N, C-H?O and C-H??(triazole) hydrogen bonds and aromatic ?-? stacking inter-actions between the benzene and triazole rings [centroid-centroid distance = 3.895?(1)?Å].

| S-EPMC3007003 | biostudies-literature

Ethyl 6-(4-cyclo-propyl-1H-1,2,3-triazol-1-yl)pyridine-3-carboxyl-ate.

Project description:In the title compound, C13H14N4O2, which has approximate mirror symmetry, the dihedral angles between the triazole ring and the cyclo-propane and pyridine rings are 87.1 (2) and 7.60 (9)°, respectively. In the crystal, inversion dimers linked by pairs of both C-H⋯N and C-H⋯O inter-actions generate R 2 (2)(6) and R 2 (2)(18) loops, respectively. Further C-H⋯N inter-actions form R 2 (2)(10) loops and link the dimers into [110] chains.

| S-EPMC3998301 | biostudies-literature

Ethyl 5-bromo-1-benzofuran-2-carboxyl-ate.

Project description:In the title compound, C(11)H(9)BrO(3), the benzofuran fused-ring system is almost planar, with a maximum atomic deviation of 0.024 (5) Å; the carboxyl -CO(2) fragment is aligned at 4.8 (7)° with respect to the fused-ring plane. Weak inter-molecular C-H⋯O hydrogen bonding is present in the crystal structure. π-π stacking is also observed between parallel mol-ecules, the centroid-centroid distance between benzene and furan rings of adjacent mol-ecules being 3.662 (3) Å.

| S-EPMC3052120 | biostudies-literature

N-[(E)-(5-Methyl-thio-phen-2-yl)methyl-idene]-1H-1,2,4-triazol-3-amine.

Project description:In the title Schiff base, C(8)H(8)N(4)S, a condensation product of 5-methyl-thio-phene-2-carboxaldehyde and 3-amino-1,2,4-triazole, the dihedral angle between the triazolyl and thienyl rings is 6.44?(14)°. The compound exists as a polymeric chain arising from inter-molecular N-H?N bonding.

| S-EPMC2968039 | 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