Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Phenyl-2-(1H-tetra-zol-1-yl)propanoic acid monohydrate.

ABSTRACT: In the title compound, C(10)H(10)N(4)O(2)·H(2)O, the dihedral angle between the tetra-zole and benzene rings is 63.24?(11)°. The crystal structure is stabilized by intra-molecular O-H?N and O-H?O hydrogen bonds.

SUBMITTER: Xiao J

PROVIDER: S-EPMC2983287 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Phenyl-2-(1H-tetra-zol-1-yl)propanoic acid monohydrate.

Xiao Jie J Zhao Hong H

Acta crystallographica. Section E, Structure reports online 20100930 Pt 10

In the title compound, C(10)H(10)N(4)O(2)·H(2)O, the dihedral angle between the tetra-zole and benzene rings is 63.24 (11)°. The crystal structure is stabilized by intra-molecular O-H⋯N and O-H⋯O hydrogen bonds. ...[more]

PMID: 21587658

Similar Datasets

2-(1H-Tetra-zol-1-yl)acetic acid monohydrate.

Project description:The crystal structure of the title compound, C(3)H(4)N(4)O(2)·H(2)O, exhibits O-H?O and O-H?N hydrogen bonds, which lead to the formation of a two-dimensional network parallel to the bc plane. The dihedral angle between the ring and the carboxylic acid group is 84.6?(14)°.

| S-EPMC3415003 | biostudies-literature

4-(1H-Tetra-zol-5-yl)benzoic acid monohydrate.

Project description:The asymmetric unit of the title compound, C(8)H(6)N(4)O(2)·H(2)O, consists of one 4-(1H-tetra-zol-5-yl)benzoic acid mol-ecule and one water mol-ecule. Hydrogen-bonding and π-π stacking (centroid-centroid distance between tetra-zole and benzene rings = 3.78 Å) inter-actions link the mol-ecules into a three-dimensional network.

| S-EPMC2961711 | biostudies-literature

6-(1H-Tetra-zol-5-yl)-1H-indole monohydrate.

Project description:In the title compound, C(9)H(7)N(5)·H(2)O, the tetra-zole ring forms a dihedral angle of 1.82?(1)° with the mean plane of the indole fragment. In the crystal, mol-ecules are linked by inter-molecular O-H?N, N-H?O and N-H?N hydrogen bonds into a two-dimensional network parallel to (100). Addtional stabilization is provide by weak ?-? inter-actions with a centroid-centroid distance of 3.698?(2)?Å.

| S-EPMC3052125 | biostudies-literature

5-(1H-Tetra-zol-5-yl)-1H-indole monohydrate.

Project description:In the title compound, C(9)H(7)N(5)·H(2)O, the inter-planar angles between the benzene and tetra-zole rings and between the benzene and imidazole rings are 8.71?(3) and 1.32?(2)°, respectively. In the crystal, strong N-H?N hydrogen bonds link the organic 5-(1H-tetra-zol-5-yl)-1H-indole mol-ecules into chains extended along the b axis. The chains are further inter-connected into layers parallel to (100) via strong O-H?N and N-H?O hydrogen bonds. Furthermore, the layers are inter-connected via strong O-H?N hydrogen bonds. Moreover, cohesion between the layers is provided by the ?-? inter-actions between the imidazole, tetra-zole and benzene rings with centroid-centroid distances of 3.766?(2), 3.832?(2) and 3.733?(2)?Å.

| S-EPMC3120397 | biostudies-literature

4,5-Bis(1H-tetra-zol-5-yl)-1H-imidazole monohydrate.

Project description:The title compound, C(5)H(4)N(10)·H(2)O, is composed of three five-membered rings that are essentially coplanar, the dihedral angles between the imidazole ring and the tetra-zole rings being 3.5?(2) and 3.0?(2)°. In the crystal, inter-molecular O-H?N, N-H?O and N-H?N hydrogen bonds lead to the formation of a three-dimensional network. An intra-molecular N-H?N hydrogen bond is also present.

| S-EPMC2969525 | biostudies-literature

3-(1H-Tetra-zol-5-yl)benzoic acid.

Project description:The title compound, C(8)H(6)N(4)O(2), is a difunctional compound with a carboxyl-ate and a tetra-zole residue. In the crystal structure, mol-ecules are linked into two-dimensional sheets by inter-molecular N-H⋯O and O-H⋯N hydrogen bonds.

| S-EPMC2967996 | biostudies-literature

5-{4'-[(5-Benzyl-2H-tetra-zol-2-yl)meth-yl]biphenyl-2-yl}-1H-tetra-zole monohydrate.

Project description:In the title compound, C22H18N8·H2O, the dihedral angle between the tetra-zole rings is 69.58?(1)° while the terminal phenyl ring makes dihedral angles of 26.98?(8) and 39.75?(8)° with the other benzene rings. The rings of the biphenyl unit subtend a dihedral angle of 55.23?(8)°. In the crystal, the solvent water mol-ecule is linked to the main mol-ecule via an N-H?O hydrogen bond. In addition, C-H?N and O-H?N hydrogen bonds link the components into chains along [010]. The crystal structure also features C-H?? and ?-? inter-actions, with centroid-centroid distances of 3.6556?(9) and 3.826?(1)?Å.

| S-EPMC3648274 | biostudies-literature

4-(1H-Tetra-zol-5-yl)-1H-indole.

Project description:There are two mol-ecules with similar configurations in the asymmetric unit of the title compound, C(9)H(7)N(5), which are linked by inter-molecular N-H?N hydrogen bonds into chains with graph-set motif C(2) (2)(8) along the b axis. The indole core has the expected planar geometry in the two mol-ecules, with a maximum deviation of 0.008?(8)?Å from the least-squares plane defined by the nine constituent atoms, and the dihedral angles between the indole and tetra-zole rings are similar [42.4?(2) and 42.7?(2)°].

| S-EPMC3008032 | biostudies-literature

Hexaaqua-magnesium(II) bis-{[2-(1-phenyl-1H-tetra-zol-5-yl)sulfan-yl]acetate}.

Project description:The asymmetric unit of the title compound, [Mg(H(2)O)(6)](C(9)H(7)N(4)O(2)S)(2), contains one-half of a [Mg(H(2)O)(6)](2+) cation ( symmetry) and one uncoordinated 2-[(1-phenyl-1H-tetra-zol-5-yl)sulfan-yl]acetate anion. The Mg(II) cation is coordinated by six water mol-ecules, exhibiting a slightly distorted octa-hedral coordination. A two-dimensional network parallel to (001) is formed via extensive hydrogen-bonding inter-actions involving the water mol-ecules as donors and the tetra-zole N and carboxyl-ate O atoms of the anion as acceptors. The shortest distance between two adjacent parallel benzene rings is 3.315?(2)?Å. The dihedral angle between the benzene ring and the tetra-zole ring is 40.98?(2)°.

| S-EPMC2979576 | biostudies-literature

[1-(4-Hydroxy-phen-yl)-1H-tetra-zol-5-ylsulfan-yl]acetic acid.

Project description:The title compound, C(9)H(8)N(4)O(3)S, shows a layer structure constructed from inter-molecular O-H⋯O and O-H⋯N hydrogen bonds. Inter-atomic distances suggest that extensive, but not uniform, π-electron delocalization is present in the tetra-zole rings and extends over the exocyclic C-S bond.

| S-EPMC2959972 | 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