Browse
Submit Data
Databases
API
Help
Login

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 1-(2-hy-droxy-eth-yl)-2-[2-(methyl-sulfan-yl)eth-yl]-1H-benzimidazole-5-carboxyl-ate.

ABSTRACT: In the crystal structure of the title compound, C(15)H(20)N(2)O(3)S, the hy-droxy group is involved in the formation of O-H?N hydrogen bonds, which link two mol-ecules into a centrosymmetric dimer. Weak C-H?O hydrogen bonds further link these dimers into chains propagating along the a axis. The crystal packing exhibits ?-? inter-actions between the five- and six-membered rings of neighbouring mol-ecules [centroid-centroid distance = 3.819?(2)?Å] and short inter-molecular S?S contacts of 3.495?(1)?Å.

PROVIDER: S-EPMC3254533 | BioStudies | 2012-01-01T00:00:00Z

REPOSITORIES: biostudies

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure of 5-fluoro-2-(3-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C15H10F2O2S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015?(1)?Å] and the 3-fluoro-phenyl ring is 26.60?(5)°. In the crystal, mol-ecules are linked by C-H?O and C-H?F hydrogen bonds, and by ?-? inter-actions between the benzo-furan rings of inversion-related mol-ecules [centroid(benzene)-centroid(furan) distance = 3.819?(2)?Å], forming a three-dimensional network.

2014-01-01 | S-EPMC4257342 | BioStudies

Ethyl 4-oxo-8-trifluoro-methyl-1,4-dihydro-quinoline-3-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C13H10F3NO3, contains two independent mol-ecules with similar conformations. In the crystal, N-H?O hydrogen bonds link alternating independent mol-ecules into chains in [-110]. In the chain, the quinoline planes of the independent mol-ecules are almost perpendicular to each other, forming a dihedral angle of 89.8?(1)°. ?-? inter-actions between the aromatic rings of quinoline bicycles related by inversion centres [for two independent centrosymmetric dimers, the shortest centroid-centroid distances are 3.495?(1) and 3.603?(1)?Å] link the hydrogen-bonded chains into layers parallel to (110). Weak C-H?F and C-H?O inter-actions further consolidate the crystal packing.

2012-01-01 | S-EPMC3588845 | BioStudies

1-[2-(2,4-Dichloro-benz-yloxy)-2-(furan-2-yl)eth-yl]-1H-benzotriazole.

Project description:In the title compound, C(19)H(15)Cl(2)N(3)O(2), the benzotriazole ring system is approximately planar [maximum deviation = 0.018?(2)?Å] and its mean plane is oriented at dihedral angles of 30.70?(5) and 87.38?(4)°, respectively, to the furan and benzene rings while the dihedral angle between furan and benzene rings is 74.46?(6)°. In the crystal, weak C-H?N hydrogen bonds link the mol-ecules into chains along the b axis. ?-? stacking inter-actions between the parallel dichloro-benzene rings of adjacent mol-ecules [centroid-centroid distance = 3.6847?(9)?Å] and weak C-H?? inter-actions are also observed.

| S-EPMC3254483 | BioStudies

1-(2-Carb-oxy-eth-yl)-3-(carboxyl-atometh-yl)-2-ethyl-benzimidazol-1-ium monohydrate.

Project description:In the title compound, C14H16N2O4·H2O, three substituent groups are located on the same side of the benzimidazole ring plane. In the crystal, O-H?O hydrogen bonds and ?-? stacking between parallel imidazole rings [centroid-centroid distance = 3.858?(4)?Å] link the mol-ecules into a three-dimensional supra-molecular structure.

| S-EPMC3629598 | BioStudies

Dibromido(2,9-dimethyl-1,10-phenanthroline-?N,N')mercury(II).

Project description:In the mol-ecule of the title compound, [HgBr(2)(C(14)H(12)N(2))], the Hg(II) atom is four-coordinated in a distorted tetra-hedral configuration by two N atoms from a 2,9-dimethyl-1,10-phenanthroline ligand and by two Br atoms. In the crystal structure, weak inter-molecular C-H?Br hydrogen bonds link the mol-ecules into chains along the b axis. There are ?-? contacts between the phenanthroline rings [centroid-centroid distances = 3.806?(4), 3.819?(4), 3.739?(3), 3.690?(3), 3.619?(4) and 3.674?(3)?Å].

| S-EPMC2977550 | BioStudies

N-{2-[4-(2-Hy-droxy-eth-yl)piperazin-1-yl]eth-yl}phthalimide.

Project description:In the title compound, C(16)H(21)N(3)O(3), the piperazine ring adopts a chair conformation, with its N-C bonds in pseudo-equatorial orientations. In the crystal, mol-ecules are linked by O-H?N hydrogen bonds, generating C(5) chains propagating in [101]. Weak aromatic ?-? stacking inter-actions also occur [centroid-centroid separation = 3.899?(1)?Å].

| S-EPMC3254512 | BioStudies

Ethyl 1-(2-hy-droxy-eth-yl)-2-(4-meth-oxy-phen-yl)-1H-benzimidazole-5-carboxyl-ate monohydrate.

Project description:In the title mol-ecule, C(19)H(20)N(2)O(4)·H(2)O, the benzimidazole ring system is essentially planar [maximum deviation = 0.013?(11)?Å] and is inclined to the 4-meth-oxy-phenyl ring by 30.98?(5)°. In the crystal, O-H?O and O-H?N hydrogen bonds involving the water mol-ecule link neighbouring mol-ecules, forming a two-dimensional network lying parallel to the bc plane. There are also C-H?? and ?-? inter-actions present. The latter involve inversion-related benzimidazole rings with centroid-centroid distances of 3.5552?(8) and 3.7466?(8)?Å.

| S-EPMC3275179 | BioStudies

Di-aqua-bis-[2-(2-hy-droxy-eth-yl)pyridine-?(2) N,O]cobalt(II) dichloride.

Project description:In the title salt, [Co(C7H9NO)2(H2O)2]Cl2, the Co(II) cation, located on an inversion center, is N,O-chelated by two hy-droxy-ethyl-pyridine ligands and coordinated by two water mol-ecules in a distorted O4N2 octa-hedral geometry. In the crystal, the Cl(-) anions link with the complex cations via O-H?Cl hydrogen bonds, forming a three-dimensional supra-molecular architecture. ?-? stacking is observed between the pyridine rings of adjacent mol-ecules [centroid-centroid distance = 3.5810?(11)?Å].

| S-EPMC3793682 | BioStudies

Ethyl 1-(2-hy-droxy-eth-yl)-2-p-tolyl-1H-benzimidazole-5-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(19)H(20)N(2)O(3), contains two mol-ecules (A and B) with slightly different orientations of the ethyl groups with respect to the attached carboxyl-ate groups. Intra-molecular C-H?O hydrogen bonds generate S(8) ring motifs in both mol-ecules A and B. In each mol-ecule, the benzimidazole ring system is essentially planar, with maximum deviations of 0.023?(1) and 0.020?(1)?Å, respectively, for mol-ecules A and B. The dihedral angle between the benzimidazole ring system and the phenyl ring is 37.34?(5)° for mol-ecule A and 42.42?(5)° for mol-ecule B. In the crystal, O-H?N and C-H?O hydrogen bonds link the mol-ecules into [100] columns with a cross-section of two-mol-ecule by two-mol-ecule wide, and further stabilization is provided by weak C-H?? and ?-? inter-actions [centroid separations = 3.5207?(7) and 3.6314?(8)?Å].

2010-01-01 | S-EPMC3006903 | BioStudies

1-[2-(2,5-Dichloro-benz-yloxy)-2-phenyl-eth-yl]-1H-benzotriazole.

Project description:In the title mol-ecule, C(21)H(17)Cl(2)N(3)O, the benzotriazole ring is oriented at dihedral angles of 48.72?(6) and 62.94?(5)°, respectively, to the phenyl and benzene rings and the dihedral angle between the phenyl and benzene rings is 88.95?(6)°. In the crystal, weak C-H?N hydrogen bonds link the mol-ecules into chains. ?-? contacts between the triazole and benzene rings [centroid-centroid distance = 3.678?(1)?Å] and a weak C-H?? inter-action are also observed.

2011-01-01 | S-EPMC3238848 | BioStudies

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