Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(Naphthalen-1-yl)-1-phenyl-1H-benzimid-azole benzene hemisolvate.

ABSTRACT: In the title compound, C23H16N2·0.5C6H6, the benzimidazole unit [maximum deviation = 0.0258 (6) Å] and the naphthalene ring system [maximum deviation = 0.0254 (6) Å] are both essentially planar and make a dihedral angle of 61.955 (17)°. The imidazole ring makes dihedral angle of 61.73 (4)° with the phenyl ring. An intra-molecular C-H⋯N hydrogen bond generates an S(6) ring motif. In the crystal, seven weak C-H⋯π inter-actions involving the fused ring system, the benzene solvent mol-ecule, the imidazole phenyl rings are observed, leading to a three-dimensional architecture.

SUBMITTER: Srinivasan N

PROVIDER: S-EPMC3914093 | biostudies-literature | 2014 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(Naphthalen-1-yl)-1-phenyl-1H-benzimid-azole benzene hemisolvate.

Srinivasan N N Thiruvalluvar A A Rosepriya S S Prakash S M SM Butcher R J RJ

Acta crystallographica. Section E, Structure reports online 20131214 Pt 1

In the title compound, C23H16N2·0.5C6H6, the benzimidazole unit [maximum deviation = 0.0258 (6) Å] and the naphthalene ring system [maximum deviation = 0.0254 (6) Å] are both essentially planar and make a dihedral angle of 61.955 (17)°. The imidazole ring makes dihedral angle of 61.73 (4)° with the phenyl ring. An intra-molecular C-H⋯N hydrogen bond generates an S(6) ring motif. In the crystal, seven weak C-H⋯π inter-actions involving the fused ring system, the benzene solvent mol-ecule, the imi ...[more]

PMID: 24526997

Similar Datasets

2-(1,3-Benzodioxol-5-yl)-1H-benzimid-azole.

Project description:The asymmetric unit of the title compound, C14H10N2O2, contains two independent mol-ecules. In each mol-ecule, the benzodioxole ring system displays an envelope conformation, with the methyl-ene C atom located at the flap deviating by 0.081 (2) and 0.230 (2) Å from the mean plane formed by the other atoms. The dihedral angles between the benzo-imidazole ring system (all atoms) and the benzodioxole benzene ring are 15.35 (6) and 10.99 (7)°. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds into chains running along the [101].

| S-EPMC3998317 | biostudies-literature

2-(2-Benzyl-oxyphen-yl)-1H-benzimid-azole.

Project description:The asymmetric unit of the title compound, C(20)H(16)N(2)O, contains two mol-ecules. The dihedral angles between the benzimidazole ring systems and the attached benzene rings are 10.6?(5) and 13.7?(5)°. The conformers are linked by bifurcated three-centre hydrogen bonds, forming chains along the diagonal of the ab plane. The packing is further stabilized by ?-? and C-H?? inter-actions.

| S-EPMC2960883 | biostudies-other

3-Phenyl-1-(p-tol-yl)-1H-benzo[f]chromene benzene hemisolvate.

Project description:The title compound, C(26)H(20)O·0.5C(6)H(6), was obtained from condensation reaction of 2-naphthol, 4-methyl-benzaldehyde and phenyl-methanamine. The naphthyl ring system is orented at dihedral angles of 84.11 (1) and 19.33 (8)° with respect to the mean planes of the two benzene rings.

| S-EPMC3152100 | biostudies-literature

2-[(1H-Benzimidazol-1-yl)meth-yl]phenol benzene hemisolvate.

Project description:In the title solvate, C14H12N2O·0.5C6H6, the complete benzene molecule is generated by a crystallographic inversion centre. The dihedral angle between the planes of the benzimidazole moiety and the phenol substituent is 75.28 (3)°. In the crystal, O-H⋯N hydrogen bonds link the mol-ecules into parallel chains propagating along [100]. The mol-ecules are further connected by C-H⋯π inter-actions.

| S-EPMC3998331 | biostudies-literature

A third polymorph of 1,4-bis-(1H-benzimid-azol-2-yl)benzene.

Project description:The title compound, C20H14N4, is a new polymorph of the previously reported structures, which were ortho-rhom-bic, space group Pbca [Bei et al. (2000). Acta Cryst. C56, 718-719] and monoclinic, space group P21/c [Dudd et al. (2003). Green Chem. 5, 187-192]. The asymmetric unit consists of two independent mol-ecules in which the dihedral angels between the central benzene ring and the outer benzimidazole ring systems are 16.81 (10) and 14.23 (10)° in one molecule and 26.09 (10) and 37.29 (10)° in the other. In the crystal, mol-ecules are linked by N-H⋯N and C-H⋯N hydrogen bonds into a tape running along the c-axis direction.

| S-EPMC4051014 | biostudies-literature

7-Bromo-2-phenyl-1-(phenyl-sulfin-yl)naphtho[2,1-b]furan benzene hemisolvate.

Project description:The title compound, C(24)H(15)BrO(2)S·0.5C(6)H(6), crystallizes as a benzene hemisolvate. The O atom and the phenyl group of the phenyl-sulfinyl substituent lie on opposite sides of the plane of the naphthofuran fragment, and the phenyl ring is almost perpendicular to the plane of the naphthofuran fragment [83.78 (8)°] and is tilted slightly towards it. The 2-phenyl ring is rotated out of the naphthofuran plane by a dihedral angle of 25.2 (1)°. The crystal structure is stabilized by aromatic π-π inter-actions between the central benzene ring and the furan ring of the neighbouring naphthofuran systems [centroid-centroid distance = 3.611 (3) Å], and by inter-molecular C-H⋯π inter-actions between the benzene H atom of the phenyl-sulfinyl substituent and the 2-phenyl ring of an adjacent mol-ecule. In addition, the crystal structure exhibits a weak non-classical inter-molecular C-H⋯O hydrogen bond.

| S-EPMC2977353 | biostudies-literature

Ethyl 1-[2-(morpholin-4-yl)eth-yl]-2-[4-(trifluoro-meth-yl)phen-yl]-1H-benzimid-azole-5-carboxyl-ate.

Project description:In the title compound, C(23)H(24)F(3)N(3)O(3), the morpholine ring adopts a chair conformation. The benzimidazole ring is approximately planar, with a maximum deviation of 0.028 (1) Å for one of the unsubstituted C atoms. The benzimidazole ring makes dihedral angles of 35.66 (4) and 75.45 (5)° with the attached phenyl and morpholine rings, respectively. In the crystal structure, adjacent mol-ecules are linked via C-H⋯F and C-H⋯O hydrogen bonds to form a two-dimensional network.

| S-EPMC3089142 | biostudies-literature

4-(5-Phenyl-3-trifluoro-meth-yl-1H-pyrazol-1--yl)benzene-sulfonamide.

Project description:Significant twists between the aromatic rings are evident in the structure of the title compound, C(16)H(12)F(3)N(3)O(2)S. With reference to the pyrazole plane, the N- and C-bound benzene rings form dihedral angles of 57.12?(11) and 29.75?(11)°, respectively. The dihedral angle between the benzene rings is 52.82?(11)°. The presence of N-H?O(sulfonamide) and N-H?N(pyrazole) hydrogen bonds lead to supra-molecular tubes along the b-axis direction. These are connected into layers via C-H?O inter-actions involving a bifurcated O atom (not involved in the N-H?O hydrogen bonding). Layers stack along the a-axis direction.

| S-EPMC3200877 | biostudies-other

Bis{μ-1,3-bis-[(2-methyl-1H-benzimid-azol-1-yl)meth-yl]benzene-κN:N}bis-(diiodidocadmium).

Project description:In the title compound, [Cd(2)I(4)(C(24)H(22)N(4))(2)], the 1,3-bis-[(2-methyl-1H-benzimidazol-1-yl)meth-yl]benzene ligand bridges two CdI(2) units, forming a centrosymmetric dinuclear complex. The Cd(II) atom adopts a distorted tetra-hedral coordination geometry. In the crystal, complex mol-ecules are linked into columns parallel to [101] by π-π stacking inter-actions, with centroid-centroid distances of 3.558 (2) Å.

| S-EPMC3246984 | biostudies-literature

4-[(5-Hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl-meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate.

Project description:The asymmetric unit of the title compound, C(27)H(24)N(4)O(2)·0.5C(2)H(6)O, comprises two crystallographically independent mol-ecules (A and B) with slightly different conformations, and one ethanol mol-ecule of crystallization. Intra-molecular C-H⋯O and O-H⋯O hydrogen bonds generate six- and eight-membered rings, producing S(6) and S(8) ring motifs, respectively. In mol-ecule A, one of the benzene rings is disordered over two positions, with site-occupancy factors of 0.542 (11) and 0.458 (11). The dihedral angles between the central benzene ring and the two outer benzene rings are 73.88 (9) and 82.6 (2)/88.9 (2)° in mol-ecule A, and 80.81 (8) and 79.38 (8)° in mol-ecule B. In the crystal structure, mol-ecules form infinite one-dimensional chains in the (101) plane. The crystal structure is stabilized by inter-molecular O-H⋯N, N-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, weak C-H⋯π and π-π [centroid-centroid = 3.5496 (1) Å] inter-actions.

| S-EPMC2967978 | 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